Skip to main content
Atomic particle anstract
Energy Materials

Highlights - Energy Materials

Select highlights

Industry Foundation Scholarship awarded

10 September 2020

Masters on Industry student Hamish McDougall of the University of New South Wales has been awarded an ANSTO Industry Foundations Scholarship,  as part of ANSTO's Graduate Institute, for his project: Novel Processing of Pyrite Ore to Produce Battery Grade Cobalt and Sulfur. 

Masters of Industry student Monica Hibberd of the University of NSW was selected as the recipient of the ANSTO Industry Foundations Scholarship, as part of ANSTO's Graduate Institute, for her project: Understanding the Pyrite Thermal Decomposition Reaction Mechanism.

Both will be supervised by Prof Vanessa Peterson at ANSTO. The work is associated with the CRC funding for the minerals project associated with Cobalt Blue Holdings Ltd.


CRC funding for minerals project with Cobalt Blue Holding Ltd

February 2020

ANSTO is contributing to a number of critical minerals projects that will be funded under the Cooperative Research Centres Projects (CRC-Ps) Program – Round 8. 

In one of these programs, Prof Vanessa Peterson, Leader, Energy Materials Research Project said ANSTO will be involved in research to optimise the thermal decomposition stage of the processing of pyrite ore to produce battery-grade cobalt and sulphur by Cobalt Blue Holding Ltd (COB). The program received $2.4 million in research funding with the total value of the grant to $11 million.

The overall program will focus on applied processing and large scale test work to demonstrate and optimise the processing of cobalt pyrite-ore to generate battery ready cobalt and sulphur from previously uneconomic reserves. 

“Because of our expertise in battery materials, we are part of a team that is investigating the thermal decomposition of pyrite to produce pyrrhotite and sulphur and working on improvements to the leaching of artificial pyrrhotite to reclaim the cobalt,” said Peterson.

The CRC-P scope is to design, construct and operate a demonstration plant, and support these activities with parallel applied research at UNSW, ANSTO and ANSAC to optimise the thermal decomposition stage of the process. COB is also a participant in the Future Battery Industries CRC, which was granted $25 million from the Australian Government in May 2019.

Energy Materials Project shares in $6.0M of SIEF funding

The Energy Materials Project leader Dr Vanessa Peterson is one of a team of Australian researchers which have recently been awarded $6.0M from the Science and Industry Endowment Fund (SIEF) to develop advanced metal-organic framework (MOF) materials to capture and convert CO2. MOFs are highly porous, multifunctional materials that can concentrate CO2 with much smaller energy requirements than currently available technologies. The team combines excellence in MOF synthesis, materials characterisation, and engineering, and includes leading researchers from CSIRO, the University of Sydney, the University of New South Wales, Monash University, the University of Melbourne, the University of Adelaide, and the Cooperative Research Centre for Greenhouse Gas Technologies (CO2CRC).

The tuneable pore size and surface chemistry of MOFs lends them not only the capture of CO2, but also the separation of other gases. Oxygen separated from air, aside from other industrial or medical uses, can be used in oxy-fuel combustion that results in a smaller volume of flue gas with a larger, more easily recovered COfraction. MOFs that can store hydrogen gas may one day enable a carbon-free energy cycle. The unique chemical properties of MOFs also hold potential for the catalytic conversion of CO2 into useful substances like polymers, industrial feedstocks, or hydrocarbon fuels.

Vanessa leads the neutron-scattering arm of this multi-disciplinary effort, using the instruments at the OPAL reactor in order to probe the structure of both the “host” framework and the “guest” gas molecules during the real-time operation of the materials. OPAL is one of the few facilities worldwide with the infrastructure required to perform these measurements. Our gas-delivery system allows accurate dosing of a chosen gas into the MOF sample, as well as temperature control, while in the neutron beam. A more sophisticated system, currently being commissioned, will facilitate flow-through of complex gas mixtures, simulating the flue streams encountered in real coal power plants.

The gas-delivery sample environments are compatible with many of the instruments at OPAL, allowing this research to benefit from the complementarity of various neutron scattering techniques. Experiments on ECHIDNA, the high-resolution neutron powder diffractometer, will give a detailed picture of the crystal structure of the host-guest system, as a function of the level of gas dosing. This identifies the preferential sites for guest adsorption, and thus the desirable chemical functionalities of the MOFs that can be targeted by the other team members for future iterations of materials design.

The exceptionally fast WOMBAT powder diffractometer enables time-resolved studies of the structural evolution of the system during the gas-adsorption process. Spectroscopic measurements on TAIPAN and PELICAN are also of interest for further investigation into the nature of the host-guest interactions. In addition to neutron-scattering expertise, the Energy Project group also specialises in computational modelling. Calculations supplement the experimental results, giving insights into specific mechanisms of guest adsorption, orientations of guest molecules, and the host framework’s response to the guest adsorption.

The high quality of results in this field that OPAL is capable of producing are demonstrated in recent research outputs (V. K. Peterson et al., Angew. Chem., 2010, 49, 585-588, E. D. Bloch et al., J. Am. Chem. Soc., 2011, 133, 14814–14822; W. L. Queen et al., Dalton Trans., 2012, 41, 4180-4187; E. D. Bloch et al., Science, 2012, 335, 1606-1610). The SIEF supports two postdoctoral researchers (co-funded by ANSTO) based at the former Bragg Institute. They contribute to the neutron-scattering experiments, development of the sample environments, and perform computational modelling work. Dr Sam Duyker recently joined ANSTO as the first of these postdocs. The group has recently been awarded beamtime on ECHIDNA through OPAL’s proposal system to perform its first round of in situ adsorption experiments on new and promising MOFs for COcapture.

3rd Anniversary Celebration & Group Meeting: 26th August 2010

On a windy winter’s day, in downtown Allawah, we celebrated the 3rd anniversary of the Neutrons for the Hydrogen Economy (energy) project. Vanessa Peterson initiated proceedings by highlighting the major recent achievements in key areas of the project, including gas-hydrate, proton exchange membrane (PEM), and Li-ion battery research. Gas-hydrate research was presented by Ross Piltz, showcasing work undertaken on Wombat. Vanessa Peterson presented achievements in PEM work, which is collaborative with the Australian National University. Neeraj Sharma outlined the key findings of the first in-situ neutron diffraction results on Li-ion batteries from the Bragg Institute, which appears in the Journal of Power Sources (Sharma et al, 2010).

The highlights were followed by a summary of new sample environments and apparatus available to Energy project researchers, presented by Stewart Pullen from the Bragg Institute’s sample environment team. He presented a timeline of how sample environments have evolved to meet the needs of the group, from jury-rigged solutions to custom-designed apparatus.

Next there were a sequence of talks and discussions, beginning with students working on hydrogen storage, including Sam Duyker (USyd) and followed by Nora Duraman and Kean Long Lim (UNSW). Moving from hydrogen storage to oxide-ion conducting electrolytes in solid oxide fuel cells, Nathan Webster (ANSTO/CSIRO) presented work on Bi-based materials. The next series of talks were based on Li ion battery research using neutron diffraction techniques, starting with William Brant / Siegbert Schmid (USyd) showing the progress in locating Li and quantifying Li content in perovskite-based materials. This was followed by Guodong Du (UoWollongong) explaining how custom-designed cells are made for in-situ neutron diffraction studies.

Select publications

General Publications

V. K. Peterson and C. M. Papadakis, "Functional materials analysis using in situ and in operando X-ray and neutron scattering" , IUCrJ 2(2) (2015) 292-304. (from WOMBAT)

"Neutron Applications in Materials for Energy", Series: Neutron Scattering Applications and Techniques, G. J. Kearley V. K. and Peterson (Eds.), Springer (2015).

V. K. Peterson and G. J. Kearley, "Neutron Applications in Materials for Energy: An Overview", in Neutron Applications in Materials for Energy, Series: Neutron Scattering Applications and Techniques, Kearley, GJ and Peterson, VK (Eds.), Springer (2015) pp 1-17.

Hydrogen Production


J. Nowotny, T. Hoshino, J. Dodson, A. J. Atanacio, M. Ionescu, V. Peterson, K. E. Prince, M. Yamawaki, T. Bak, W. Sigmund, T. N. Veziroglu and M. A. Alim, "Towards sustainable energy. Generation of hydrogen fuel using nuclear energy", International Journal of Hydrogen Energy 41 (2016) 12812-12825.


M. Zhao, X. Yang, T. L. Church and A. T. Harris, "Novel CaO-SiO2 sorbent and bifunctional Ni/Co-CaO/SiO2 complex for selective H2 synthesis from cellulose", Environmental Science and Technology 46 (2012) 2976-2983.


M. Zhao, X. Yang, T. L. Church and A. T. Harris, "Interaction between a bimetallic Ni-O catalyst and micrometer-sized CaO for enhanced H2 production during cellulose decomposition", International Journal of Hydrogen Energy 36 (2011) 421-431.


V. Luca, M. Blackford, K. Finnie, P. Evans, M. James and P. Barnes, "Sol-Gel tungsten oxide-titanium oxide multilayer thin films structural properties and water splitting", Journal of Physical Chemistry C 111 (2007) 18479-18492.

B. Yang, P. R. F. Barnes, W. Bertram and V. Luca, "Strong photoresponse of nanostructured tungsten trioxide films prepared via a sol-gel route", Journal of Materials Chemistry 17 (2007) 2722-2729.

B. Yang, Y. Zhang, P. R. F. Barnes and V. Luca, "Tungsten Trioxide Films with Controlled Morphology and Strong Photocatalytic Activity via a Simple Sol-Gel Route", Catalysis Letters 118 (2007) 280-284.

B. Yang, Y. Zhang, E. Drabarek, P. R. F. Barnes and V. Luca, "Enhanced photocatalytic activity of sol-gel tungsten trioxide films through textural control", Chemistry of Materials 19 (2007) 5664-5672.


B. Yang, H.J. Li, M. Blackford and V. Luca, "Novel low density mesoporous WO3 films prepared by electrodeposition", Current Applied Physics 6 (2006) 436-4

 Gas Storage and Separation Materials


C.J. Kingsbury, B.F. Abrahams, J.E. Auckett, H. Chevreau, A.D. Dharma, S. Duyker, Q. He, C. Hua, T.A. Hudson, K.S. Murray, W. Phonsri, V.K. Peterson, R. Robson, K.F. White, “Square grid metal-chloranilate networks as robust host systems for guest sorption” Chem.-Eur. J. 2019.


J.E. Auckett, A. Barkhordarian, S. Ogilvie, S.G. Duyker, H. Chevreau, V.K. Peterson*, C.J. Kepert “Continuous negative-to-positive tuning of thermal expansion achieved by controlled gas sorption in porous coordination frameworks” Nat. Comm. 2018.

J.E. Auckett, S.G. Duyker, E.I. Izgorodina, C.S. Hawes, D.R. Turner, S.R. Batten, V.K. Peterson*  “Anisotropic thermal and guest-induced responses of an ultramicroporous framework with rigid linkers” Chem.-Eur. J. 2018. Hot paper. Frontispiece feature.

J.E. Auckett, S.G. Duyker, D.R. Turner, S.R. Batten, V.K. Peterson*, “Insights into selective gas sorbent functionality gained using time-resolved neutron diffraction” ChemPlusChem 2018


P.M. Usov, H. Jiang, H. Chevreau, V.K. Peterson, C.F. Leong, D.M. D’Alessandro “Guest–host complexes of TCNQ and TCNE with Cu3(1, 3, 5-benzenetricarboxylate)2J. Phys. Chem. C. 2017.

V.K. Peterson*, J.E. Auckett, W.K. Pang “Real-time powder diffraction studies of energy materials under non-equilibrium conditions” IUCrJ, 2017.

J.E. Auckett, A.D. Dharma, M.P. Cagnes, T.A. Darwish, B.F. Abrahams, R. Babarao, T.A. Hudson, R. Robson, K.F. White, V.K. Peterson*, Lattice response of the porous coordination framework Zn(hba) to guest adsorption, Powder Diffr. 2017.


J.E. Auckett, S.H. Ogilvie, S.G. Duyker, P.D. Southon, C.J. Kepert, V.K. Peterson* “Flexible yttrium coordination geometry inhibits “bare-metal” guest interactions in the metal-organic framework Y(btc)” Energies 2017.

S. Lee, H. Chevreau, N. Booth, S. Duyker, S. Ogilvie, P. Imperia and V. Peterson, "Powder sample positioning system for neutron scattering allowing gas delivery in top-loading cryofurnaces", Journal of Applied Crystallography 49 (2016) 705-711.

Y. T. Lee, P. J. Tsai, V. K. Peterson, B. Yang, K. S. Lin, M. Zhu, K. L. Lim, Y. S. Tseng and S. L. I. Chan, "A Microstructural and Neutron Diffraction Study on the Interactions between Microwave-irradiated Multi-walled Carbon Nanotubes and Hydrogen", Journal of Materials Science 51(3) (2016) 1308-1315. (from WOMBAT)

S. Duyker, V.K. Peterson*, G.J. Kearley, A. Studer, C.J. Kepert*, “Extreme compressibility in framework materials via molecular gears and torsion springs” Nat. Chem. 2016.


A. Das, D. M. D'Alessandro, and V. K. Peterson, "Carbon Dioxide Separation, Capture, and Storage in Porous Materials" in Neutron Applications in Materials for Energy, Series: Neutron Scattering Applications and Techniques, G. J. Kearley and V. K. Peterson (Eds.), Springer (2015) pp 33-60.

H. Chevreau, S. G. Duyker and V. K. Peterson, "Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbents", Acta Crystallographica Section B-Structural Science, Crystal Engineering and Materials 71(6) (2015) 648-660. (from Computing Cluster, ECHIDNA, WOMBAT)

H. Chevreau, W. B. Liang, G. J. Kearley, S. G. Duyker, D. M. D'Alessandro and V. K. Peterson, "Concentration-Dependent Binding of CO2 and CD4 in UiO-66(Zr)", Journal of Physical Chemistry C 119(13) (2015) 6980-6987. (from Computing Cluster, ECHIDNA)

M. Gaboardi, S. Duyker, C. Milanese, G. Magnani, V. K. Peterson, D. Pontiroli, N. Sharma and M. Riccò, "In Situ Neutron Powder Diffraction of Li6C60 for Hydrogen Storage", Journal of Physical Chemistry C 119(34) (2015) 19715-19721. (from WOMBAT)

D. Pontiroli, D. D'Alessio, M. Gaboardi, G. Magnani, C. Milanese, S. G. Duyker, V. K. Peterson, N. Sharma and M. Riccò, "Ammonia-storage in lithium intercalated fullerides", Journal of Materials Chemistry A 3(42) (2015) 21099-21105. (from WOMBAT)


V. K. Peterson, P. D. Southon, G. J. Haider, D. J. Price, J. J. Bevitt, and C. J. Kepert, "Guest Adsorption in the Nanoporous Metal-Organic Framework Cu3(1,3,5-Benzenetricarboxylate)2: Combined In Situ X-ray Diffraction and Vapor Sorption", Chem. Mater. 26(16) (2014) 4712-4723.

W. L. Queen, M. R. Hudson, E. D. Bloch, J. A. Mason, M. I. Gonzalez, J. S. Lee, D. Gygi, J. D. Howe, K. Lee, T. A. Darwish, M. James, V. K. Peterson, S. J. Teat, B. Smit, J. B. Neaton, J. R. Long and C. M. Brown, "Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)", Chem. Sci. 5(12) (2014) 4569-4581 (from ECHIDNA, NDF - Chemical Deuteration, WOMBAT)

S.H. Ogilvie, S.G. Duyker, P.D. Southon, V.K. Peterson, C.J. Kepert, "Host-Guest Adsorption Behaviour of Deuterated Methane and Molecular Oxygen in a Porous Rare-Earth Metal-Organic Framework", Powder Diffraction 29 (2014) S96-S101.

S. G. Duyker, G. Halder, P. D. Southon, D. J. Price, A. J. Edwards, V. K. Peterson and C. Kepert, "Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6.nH2O and flexible ALnFeII(CN)6.nH2O frameworks (A = Li, Na, K; Ln = La-Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)", Chem. Sci.5(9) (2014) 3409-3417. (from KOALA)

W. Liang, H. Chevreau, F. Ragon, P. D. Southon, V. K. Peterson, D. M. D'Alessandro, "Tuning pore size in a zirconium-tricarboxylate metal-organic framework", CrystEngComm. 16(29) (2014) 6530-6533.

L. J. McCormick, S. G. Duyker, A. W. Thornton, C. S. Hawes, M. R. Hill, V. K. Peterson, S. R. Batten and D. R. Turner, "Ultramicroporous MOF with High Concentration of Vacant CuII Sites", Chem. Mater. 26(15) (2014) 4640-4646. (from Computing Cluster, WOMBAT)

Y. Wu, V. K. Peterson, T. Darwish. E. Luks, C. J. Kepert, "Interpenetration as a Mechanism for Negative Thermal Expansion in the Metal-Organic Framework Cu3(btb)2 (MOF-14)", Angewandte Chemie 53 (2014) 5175-5178. (from ECHIDNA, NDF - Chemical Deuteration)


S. G. Duyker, V. K. Peterson, G. J. Kearley, A. J. Ramirez-Cuesta and C. J. Kepert, "Negative Thermal Expansion in LnCo(CN)6 (Ln = La, Pr, Sm, Ho, Lu, Y): Mechanisms and Compositional Trends", Angew. Chem. Int. Ed. 52 (2013) 1-6. (from Computing Cluster, WOMBAT)

Y. Fei, X. Kong, Z. Wu, H. Li and V.K. Peterson, "In situ neutron-diffraction study of the Ti38V30Cr14Mn18 structure during hydrogenation", Journal of Power Sources 241 (2013) 355-358. (from WOMBAT)

N. Lock, M. Christensen, Y. Wu, V. K. Peterson, M. K. Thomsen, R. O. Piltz, A. J. Ramirez-Cuesta, G. J. McIntyre, K. Noren, R. Kutteh, C. J. Kepert, G. J. Kearley and B. B. Iversen, "Scrutinizing Negative Thermal Expansion in MOF-5 by Scattering Techniques and Ab Initio Calculations", Dalton Transactions 42 (2013) 1996-2007. (Cover article) (from Computing Cluster, ECHIDNA, KOALA)

S. H. Ogilvie, S. G. Duyker, P. D. Southon, V. K. Peterson and C. J. Kepert, "Identification of bridged CO2binding in a Prussian blue analogue using neutron powder diffraction", Chemical Communications 49(82) (2013) 9404-9406. (HOT ChemComm article) (from WOMBAT)

X. Yang, J. Lee, L. Yuan, S.-R. Chae, V. K. Peterson, A. I. Minett, Y. Yin and A. T. Harris, "Removal of natural organic matter in water using functionalised carbon nanotube buckypaper", Carbon 59 (2013) 160-166.

X. Yang, L. Yuan, V. K. Peterson, A. I. Minett, M. Zhao, N. Kirby, S. Mudie and A. T. Harris, "Pretreatment Control of Carbon Nanotube Array Growth for Gas Separation: Alignment and Growth Studied Using Microscopy and Small Angle X-ray Scattering", ACS Applied Materials & Interfaces 5 (2013) 3063-3070.


E. D. Bloch, W. L. Queen, R. Krishna, J. M. Zadrozny, C. M. Brown and J. R. Long, "Hydrocarbon separations in a metal-organic framework with open iron(II) coordination sites", Science 335 (2012) 1606-1610. (from ECHIDNA)

W. L. Queen, E. B. Bloch, C. M. Brown, M. R. Hudson, J. A. Mason, L. J. Murray, A. J. Ramirez-Cuesta, V. K. Peterson and J. R. Long, "Hydrogen adsorption in the metal-organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc)", Dalton Transactions 41 (2012) 4180-4187. (from WOMBAT)

X. Yang, L. Yuan, V. K. Peterson, Y. Yin, A. I. Minett and A. T. Harris, "Facile preparation of free-standing carbon nanotube arrays produced using two-step floating-ferrocene chemical vapour deposition", ACS Applied Materials & Interfaces 4 (2012) 1417-1422.


E. D. Bloch, L. J. Murray, W. L. Queen, S. Chavan, S. N. Maximoff, J. P. Bigi, R. Krishna, V. K. Peterson, F. Grandjean, G. J. Long, B. Smit, S. Bordiga, C. M. Brown and J. R. Long, "Selective binding of O2 over N2in a redox-active metal-organic framework with open iron(II) coordination sites", Journal of the American Chemical Society 133 (2011) 14814-14822. (from ECHIDNA)

M. A. Nadeem, A. W. Thornton, M. R. Hill and J. A. Stride, "A flexible copper based microporous metal-organic framework displaying selective adsorption of hydrogen over nitrogen", Dalton Transactions 40 (2011) 3398-3401.

M. Paskevicius, D. A. Sheppard, A. L. Chaudhary, C. J. Webb, E. M. A. Gray, H. Y. Tian, V. K. Peterson and C. E. Buckley, "Kinetic limitations in the Mg-Si-H system", International Journal of Hydrogen Energy 36 (2011) 10779-10786. (from WOMBAT)

V. K. Peterson, E. Shoko and G. J. Kearley, "The effect of host relaxation and dynamics on guest molecule dynamics in H2/tetrahydrofuran-hydrate", Faraday Discussions 151 (2011) 37-46. (from Computing Cluster)

W. L. Queen, C. M. Brown, D. K. Britt, P. Zajdel, M. R. Hudson and O. M. Yaghi, "Site-specific CO2adsorption and zero thermal expansion in an anisotropic pore network", Journal of Physical Chemistry C 115 (2011) 24915-24919.

M. Riccò, D. Pontiroli, M. Mazzani, M. Choucair, J. A. Stride and O. V. Yazyev, "Muons probe strong hydrogen interactions with defective graphene", Nano Letters 11 (2011) 4919-4922.

X. Yang, L. Yuan, V. K. Peterson, Y. Yin, A. Minett and A. T. Harris, "Open-ended aligned carbon nanotube arrays produced using CO2-assisted floating-ferrocene chemical vapor deposition", Journal of Physical Chemistry C 115 (2011) 14093-14097.

M. Zhao, X. Yang, T. L. Church and A. T. Harris, "Interaction between a bimetallic Ni-Co catalyst and micrometer-sized CaO for enhanced H2 production during cellulose decomposition", Int. J. Hydrogen Energy 36 (2011) 421-431.


N. Lock, Y. Wu, M. Christensen, L. J. Cameron, V. K. Peterson, A. J. Bridgeman, C. J. Kepert and B. B. Iversen, "Elucidating negative thermal expansion in MOF-5", Journal of Physical Chemistry C 114 (2010) 16181-16186.

V. K. Peterson, G. J. Kearley, Y. Wu, A. J. Ramirez-Cuesta, E. Kemner and C. J. Kepert, "Local Vibrational Mechanism for Negative Thermal Expansion: A Combined Neutron Scattering and First-Principles Study", Angewandte Chemie International Edition 49(3) (2010) 585-588. (from Computing Cluster, ECHIDNA)

H. Wu, J. M. Simmons, Y. Liu, C. M. Brown, X.-S. Wang, S. Ma, V. K. Peterson, P. D. Southon, C. J. Kepert, H.-C. Zhou, T. Yildirim and W. Zhou, "Metal-Organic Frameworks with Exceptionally High Methane Uptake: Where and How is Methane Stored?", Chem. Eur. J. 16 (2010) 5205-5214.


C. M. Brown, Y. Liu, T. Yildirim, V. K. Peterson and C. J. Kepert, "Hydrogen adsorption in HKUST-1: A combined inelastic neutron scattering and first-principles study", Nanotechnology 20 (2009) 204025.


C. J. Kepert and V. K. Peterson, "Hydrogen Storage: a crucial step on the road to the Hydrogen Economy", Australasian Science, March, 2008. [Full text not available online]

F. M. Mulder, T. J. Dingemans, H.G. Schimmel, A. J. Ramirez-Cuesta and G. J. Kearley, "Hydrogen adsorption strengths and sites in the metal organic framework MOF5: Comparing experiment and model calculations", Chemical Physics 351 (2008) 72-76.

F. M. Mulder, M. Wagemaker, L van Eijck and G. J. Kearley, "Hydrogen in porous tetrahydrofuran clathrate hydrate", ChemPhysChem 9 (2008) 1331-1337.

Y. Wu, A. Kobay, V. K. Peterson, G. J. Halder, K. W. Chapman, N. Lock, P. D. Southon and C. J. Kepert, "Negative Thermal Expansion in the Metal-Organic Framework Material Cu3(btc)2 (btc = 1,3,5-benzenetricarboxylate)", Angew. Chem. Int. Ed. 47 (2008) 8929-8932.


Y. Liu, C. M. Brown, D. A. Neumann, V. K. Peterson and C. J. Kepert, "Inelastic neutron scattering of H2adsorbed in HKUST-1", Journal of Alloys and Compounds 446447 (2007) 385-388.

V. K. Peterson, Y. Liu, C. M. Brown and C. J. Kepert, "Structural characterization of D2 in Cu3(1,3,5-benzenetricarboxylate)2 using neutron powder diffraction", Materials Science Forum 561-565 (2007) 1601-1604.


M. Hartman, V. K. Peterson, D.A. Neumann, Y. Liu, S. Kaye and J. Long, "Neutron diffraction and neutron vibrational spectroscopy studies of hydrogen adsorption in the Prussian blue analogue Cu3[Co(CN)6]2", Chemistry of Materials 18 (2006) 3221-3224.

V. K. Peterson, Y. Liu, C. M. Brown and C. J. Kepert, "Neutron powder diffraction study of D2 sorption in Cu3(1,3,5-benzenetricarboxylate)2", Journal of the American Chemical Society 128 (2006) 15578-15579. (Featured in "Hydrogen storage gets a boost: Direct H2 binding to metal atoms beefs up capacity" by S. Ritter, Chemical & Engineering News 85(1) (2007) 11.)


F. M. Mulder, T. J. Dingemans, M. Wagemaker and G. J. Kearley, "Modelling of hydrogen adsorption in the metal organic framework MOF5", Chemical Physics 317 (2005) 113-118.

H. G. Schimmel, M. R. Johnson, G. J. Kearley, A. J. Ramirez-Cuesta, J. Huot and F. M. Mulder, "Structural information on ball milled magnesium hydride from vibrational spectroscopy and ab-initio calculations", Journal of Alloys and Compounds 393 (2005) 1-4.

H. G. Schimmel, G. J. Kearley, J. Huot and F. M. Mulder, "Hydrogen diffusion in magnesium metal (alpha phase) studied by ab initio computer simulations", Journal of Alloys and Compounds 404 (2005) 235-237.


H. G. Schimmel, G. Nijkamp, G. J. Kearley, A. Rivera, K. P. de Jong and F. M. Mulder, "Hydrogen adsorption in carbon nanostructures compared", Materials Science Engineering B108 (2004) 124-129.

 Fuel Cell Materials


H. Sun, B. Hu, D. Guan, Z. Hu, L. Fei, M. Li, V.K. Peterson, H.-J. Lin, C.-T. Chen, R. Ran, W. Zhou, Z. Shao, “Bulk and surface properties regulation of single/double perovskites to realize enhanced oxygen evolution reactivity” ChemSusChem 2020


A. Rehman, M. Li, R. Knibbe, M. Khan, V.K. Peterson, H. Brand, Z. Li, W. Zhou, Z. Zhu, “Enhancing oxygen reduction reaction activity and CO2 tolerance of cathode for low temperature solid oxide fuel cells by in-situ formation of carbonates” ACS Appl. Mater. Interfaces 2019


K. Lamb, R.A. Mole, D. Yu, R. de Marco, J.R. Bartlett, S. Windsor, S.P. Jiang, J. Zhang, V.K. Peterson* “Proton dynamics in phosphotungstic acid impregnated mesoporous silica proton exchange membrane materials” GEE, 2017.

M. Li, M. Zhao, W. Zhou, V.K. Peterson, X. Xu, Z. Shao, I. Gentle, Z. Zhu, “A niobium and tantalum co-doped perovskite cathode for solid oxide fuel cells operating below 500 °C” Nat. Comm. 2017.


M. R. Li, W. Zhou, V. K. Peterson, M. W. Zhao and Z. H. Zhu, "A comparative study of SrCo0.8Nb0.2O3-δand SrCo0.8Ta0.2O3-δ as low-temperature solid oxide fuel cell cathodes: effect of non-geometry factors on the oxygen reduction reaction", Journal of Materials Chemistry A 3(47) (2015) 24064-24070. (from ECHIDNA)


V. K. Peterson, C. Corr, R. W. Boswell, Z. Izaola and G. J. Kearley, "Superfast Proton Diffusion Achieved in a Plasma-Polymerized Fuel-Cell Membrane", J. Phys. Chem. C 117 (9) (2013) 4351-4357.


W. K. Chan, L. A. Haverkate, W. J. H. Borghols, M. Wagemaker, S. J. Picken, E. R. H. van Eck, A. P. M. Kentgens, M. R. Johnson, G. J. Kearley and F. M. Mulder, "Direct view on nanoionic proton mobility", Advanced Functional Materials 21 (2011) 1364-1374. (from Computing Cluster)

S. A. Danilkin, M. Avdeev, T. Sakuma, R. Macquart and C. D. Ling, "Neutron diffraction study of diffuse scattering in Cu2-δSe superionic compounds", Journal of Alloys and Compounds 509 (2011) 5460-5465. (from ECHIDNA)

S. Danilkin, M. Avdeev, T. Sakuma, R. Macquart, C. Ling, M. Rusina and Z. Izaola, "Neutron scattering study of short-range correlations and ionic diffusion in copper selenide", Ionics 17 (2011) 75-80. (from ECHIDNA)

E. Shoko, M. F. Smith and R. H. McKenzie, "Charge distribution and transport properties in reduced ceria phases: A review", Journal of Physics and Chemistry of Solids 72 (2011) 1482-1494.


N. Sharma, R. B. Macquart, M. Avdeev, M. Christensen, G. J. McIntyre, Y. Chen and C. D. Ling, "Re-investigation of the structure and crystal chemistry of the Bi2O3W2O6 type Ib solid solution using single crystal neutron and synchrotron X-ray diffraction", Acta Crystallographica Section B: Structural Science 66, (2010) 165-172.


S. A. Danilkin, "Diffuse Scattering and Lattice Dynamics of Superionic Copper Chalcogenides", Solid State Ionics 180 (2009) 483-487.

S. A. Danilkin, "An investigation of the structural dynamics in the fast ionic conductor Cu2-δSe using neutron scattering", J. Alloys and Compounds 476 (2009) 509-513.

C. D. Ling, M. Avdeev, V. V. Kharton, A. A. Yaremchenko, S. Fialkova, N. Sharma, R. B. Macquart, M. Hoelzel and M. Gutmann, "Structures, phase transitions, hydration and ionic conductivity of Ba4Nb2O9", Chemistry of Materials 21 (2009) 3853-3864. (from Computing Cluster, ECHIDNA)

N. Sharma, R. B. Macquart, M. Christensen, Y. Chen and C. D. Ling, "Structure and Crystal Chemistry of Fluorite-related Bi38Mo7O78 from Single Crystal X-ray Diffraction and ab initio Calculations", Journal of Solid State Chemistry 182 (2009) 1312-1318. (from Computing Cluster)

N. Sharma, R. L. Withers, K. S. Knight and C. D. Ling, "Structure, Crystal Chemistry, and Thermal Evolution of the δ-Bi2O3-related Phase Bi9ReO17", Journal of Solid State Chemistry 182 (2009) 2468-2474.


S. A. Danilkin and N. N. Bickulova, "An investigation of the structural dynamics in the fast ionic conductor Cu2-δSe using neutron scattering" [PDF], Proceedings of 31st Annual Condensed Matter and Materials Meeting, Wagga Wagga NSW, 6-9 February 2007.

A. A. Yaremchenko, V. V. Kharton, M. Avdeev, A. L. Shaula and F. M. B. Marques, "Oxygen permeability, thermal expansion and stability of SrCo0.8Fe0.2O3-d-SrAl2O4 Composites", Solid State Ionics 178 (2007) 1205-1217.

 Battery Materials


G. Liang, V.K. Peterson, K.W. See, Z. Guo, W.K. Pang “Developing high-voltage spinel LiNi0.5Mn1.5O4 cathodes for high-energy-density lithium-ion batteries: current achievements and future prospectsJ. Mat. Chem. A 2020

G. Liang, Z. Wu, C. Didier, W. Zhang, J. Cuan, B. Li, K.-Y. Ko, P.-Y. Hung, C.-Z. Lu, Y. Chen, G. Leniec, S.M. Kaczmarek, B. Johannessen, L. Thomsen, V.K. Peterson, W.K. Pang, Z. Guo, “A long cyclelife highvoltage spinel lithiumion battery electrode achieved by siteselective doping” Angew. Chemie. Int. Ed. 2020.

C. Didier, W.K. Pang, Z. Guo, S. Schmid, V.K. Peterson*, “Phase evolution and intermittent disorder in electrochemically lithiated graphite determined using in operando neutron diffraction” Chem. Mater. 2020.  

A.S. Menon, D.O. Ojwang, T. Willhammar, V.K. Peterson, K. Edstrom, C. Pay Gòmez, W. Brant, “The influence of synthesis routes on the crystallography, morphology and electrochemistry of Li2MnO3" ACS Appl. Mater. Interfaces 2020

J. Hao, F. Yang, S. Zhang, H. He, G. Xia, Y. Liu, C. Didier, T. Liu, W. K. Pang, V.K. Peterson, J. Lu, Z. Guo, “Designing a hybrid electrode towards high energy density with a staged Li+ and PF6 de/intercalation mechanism” PNAS 2020

A. Jena, P.-H. Lee, W. K. Pang, K.-C. Hsiao, V. K. Peterson, T. Darwish, N. Yepuri, S.-H. Wu, H. Chang, R.-S. Liu, “Monitoring the phase evolution in LiCoO2 electrodes during battery cycles using in-situ neutron diffraction technique” J. Chin. Chem. Soc. 2020

G. Liang, C. Didier, Z. Guo, W. K. Pang, V. K. Peterson*, "Understanding rechargeable battery function using in operando neutron powder diffraction” Adv. Mater. 2020.


S. Hu, Y. Li, Y. Chen, J. Peng, T. Zhou, W.K. Pang, C. Didier, V.K. Peterson, H. Wang, Q. Li, Z. Guo, “Insight of a phase compatible surface coating for longdurable Lirich layered oxide cathode” Adv. Energy Mater. 2019.

Q. Zhang, C. Didier, W.K. Pang, Y. Liu, Z. Wang, S. Li, V.K. Peterson, J. Mao, Z. Guo, “Structural insight into layer gliding and lattice distortion in layered manganese oxide electrodes for potassium ion batteries” Adv. Energy Mater. 2019.

D. Goonetilleke, N. Sharma, W.K. Pang, V.K. Peterson, R. Petibon, J. Li, J. Dahn, "Structural evolution and high voltage structural stability of Li(NixMnyCoz)O2 electrodes" Chem. Mater. 2019.


G. Liang, A.S. Pillai, V.K. Peterson*, K.-Y. Ko, C.-M. Chang, C.-Z. Lu, C.-E. Liu, S.-C. Liao, J-M Chen, Z. Guo, W.K. Pang, “Effect of AlF3-Coated Li4Ti5O12 on the performance and function of the LiNi0.5Mn1.5O4||Li4Ti5O12 full battery an in-operando neutron powder diffraction studyFront. Energy Res. 2018.

D. Goonetilleke, T. Faulkner, V.K. Peterson, N. Sharma “Structural evidence for Mg-doped LiFePO4 electrode polarisation in commercial Li-ion batteries J. Power Sources 2018.

P.H. Lee, S. Wu, W.K. Pang, V.K. Peterson “The storage degradation of an 18650 commercial cell studied using neutron powder diffraction” J. Power Sources 2018.


W.K. Pang, H.F. Lin, V.K. Peterson*, C.Z. Lu, C.E. Liu, S.C. Liao, J.M. Chen “Effects of fluorine and chromium doping on the performance of lithium-rich Li1+ xMO2 (M= Ni, Mn, Co) positive electrodes” Chem. Mater. 2017.

M.J. Klenk, S.E. Boeberitz, J. Dai, N.H. Jalarvo, V.K. Peterson, W. Lai “Lithium self-diffusion in a model lithium garnet oxide Li5La3Ta2O12: A combined quasi-elastic neutron scattering and molecular dynamics study” Solid State Ionics, 2017. Best research paper published in Solid State Ionics in 2017

J.C. Pramudita, V.K. Peterson*, J.A. Kimpton, N. Sharma “Potassium-ion intercalation in graphite within a potassium-ion battery examined using in situ X-ray diffraction” Powder Diffr. 2017.

V.K. Peterson*, J.E. Auckett, W.K. Pang “Real-time powder diffraction studies of energy materials under non-equilibrium conditions” IUCrJ, 2017.

Y.T. Chen, A. Jena, W.K. Pang, V.K. Peterson, H.S. Sheu, H. Chang, R.S. Liu “Voltammetric enhancement of Li-ion conduction in Al-doped Li7–xLa3Zr2O12 solid electrolyte” J. Phys. Chem. C. 2017.

A. Jena, C.H. Lee, W.K. Pang#, V.K. Peterson, N. Sharma, C.C. Wang, Y.F. Song, C.-C. Lin, H. Chang, R.-S. Liu “Capacity enhancement of the quenched Li-Ni-Mn-Co oxide high-voltage Li-ion battery positive electrode” Electrochim. Acta, 2017.

J.F. Wu, W.K. Pang, V.K. Peterson, L. Wei, X. Guo “Garnet-type fast Li-ion conductors with high ionic conductivities for all-solid-state batteries” ACS Appl. Mater. Interfaces, 2017.          

N. Sharma, D.H. Yu, Y. Zhu, Y. Wu, V.K. Peterson, “In operando neutron diffraction study of the temperature and current rate-dependent phase evolution of LiFePO4 in a commercial battery” J. Power Sources 2017. ​​​​​
W.K. Pang, H.F. Lin, V.K. Peterson*, C.Z. Lu, C.E. Liu, S.C. Liao, J.M. Chen, “Enhanced rate-capability and cycling-stability of 5 V SiO2-and polyimide-coated cation ordered LiNi0.5Mn1.5O4 lithium-ion battery positive electrodesJ. Phys. Chem. C. 2017.

D. Goonetilleke, J. C. Pramudita, M. Hagan, O. K. Al Bahri, W.K. Pang, V. K. Peterson, J. Groot, H. Berg, N. Sharma, “Correlating cycling history with structural evolution in commercial 26650 batteries using in operando neutron powder diffraction” J. Power Sources. 2017.

J.-F. Wu, E.-Y. Chen, Y. Yu, L. Liu, Y. Wu, W.K. Pang, V.K. Peterson, X. Guo, “Gallium-doped Li7La3Zr2O12 garnet-type electrolytes with high lithium-ion conductivity" ACS Appl. Mater. Interfaces, 2017.

J. Liu, W.K. Pang, T. Zhou, L. Chen, Y. Wang, V.K. Peterson, Z. Yang, Z. Guo, Y. Xia “Li2TiSiO5: a low potential and large capacity Ti-based anode material for Li-ion batteries” ‎Energy Environ. Sci. 2017.


C.-J. Chen, W. K. Pang, T. Mori, V. K. Peterson, N. Sharma, P.-H. Lee, S.-H. Wu, C.-C. Wang, Y.-F. Song and R.-S. Liu, "The Origin of Capacity Fade in the Li2MnO3·LiMO2 (M = Li, Ni, Co, Mn) Microsphere Positive Electrode: An Operando Neutron Diffraction and Transmission X-ray Microscopy Study", Journal of the American Chemical Society 138 (2016) 8824-8833. (from ECHIDNA, WOMBAT)

K. Cao, L. Jiao, W. K. Pang, H. Liu, T. Zhou, Z. Guo, Y. Wang and H. Yuan, "Na2Ti6O13 Nanorods with Dominant Large Interlayer Spacing Exposed Facet for High-Performance Na-Ion batteries", Small 12 (2016) 2991-2997.

Y. Cai, Y. Huang, W. Jia, X. Wang, Y. Guo, D. Jia, Z. Sun, W. K. Pang and Z. Guo, "Super high-rate, long cycle life of europium-modified, carbon-coated, hierarchical mesoporous lithium-titanate anode materials for lithium ion batteries", Journal of Materials Chemistry A 4 (2016) 9949-9957.

N. Sharma, O. K. Al Bahri, M. H. Han, E. Gonzalo, J. C. Pramudita and T. Rojo, "Comparison of the Structural Evolution of the O3 and P2 Phases of Na2/3Fe2/3Mn1/3O2 During Electrochemical Cycling", Electrochimica Acta 203 (2016) 189-197.

D. Goonetilleke, J. C. Pramudita, M. Choucair, A. Rawal and N. Sharma, "Sodium Insertion/Extraction from Single-Walled and Multi-Walled Carbon nanotubes: The Differences and Similarities", Journal of Power Sources 314 (2016) 102-108.

W. K. Pang, C.-Z. Lu, C.-E. Liu, V. K. Peterson, H.-F. Lin, S.-C. Liao and J.-M. Chen, "Crystallographic Origin of Cycle Decay of the High-Voltage LiNi0.5Mn1.5O4 Spinel Lithium-Ion Battery Electrode", Physical Chemistry Chemical Physics 18 (2016) 17183-17189 (back cover feature). (from WOMBAT)


Y. Wang, R. Xiao, Y.-S. Hu, M. Avdeev and L. Chen, "P2-Na0.6[Cr0.6Ti0.4]O2 cation-disordered electrode for high-rate symmetric rechargeable sodium-ion batteries", Nature Commun. 6 (2015) Art. No. 6954. (from ECHIDNA)

Y. Cai, Y. D. Huang, X. Wang, D. Z. Jia, W. K. Pang, Z. P. Guo, Y. P. Du and X. Tang, "Facile synthesis of LiMn2O4 octahedral nanoparticles as cathode materials for high capacity lithium ion batteries with long cycle life", J. Power Sources 278 (2015) 574-581.

S. Kalluri, W. K. Pang, K. H. Seng, Z. Chen, Z. P. Guo, H. K. Liu and S. X. Dou, "One-dimensional nanostructured design of Li1+x(Mn1/3Ni1/3Fe1/3)O2 as a dual cathode for lithium-ion and sodium-ion batteries", J. Mater. Chem. A 3 (2015) 250-257.

J. Li, R. Petibon, S. Glazier, N. Sharma, W. K. Pang, V. K. Peterson and J. R. Dahn, "In-situ Neutron Diffraction Study of a High Voltage Li(Ni0.42Mn0.42Co0.16)O2/Graphite Pouch Cell", Electrochimica Acta 180 (2015) 234-240. (from WOMBAT)

W. K. Pang, M. Alam, V. K. Peterson and N. Sharma, "Structural evolution of electrodes in the NCR and CGR cathode-containing commercial lithium-ion batteries cycled between 3.0 and 4.5 V: An operando neutron powder-diffraction study", J. Mater. Res. 30(3) (2015) 373-380. (from WOMBAT)

W. K. Pang, S. Kalluri, V. K. Peterson, N. Sharma, J. Kimpton, B. Johannessen, H. K. Liu, S. X. Dou and Z. Guo, "Interplay between Electrochemistry and Phase Evolution of the P2-type Nax(Fe1/2Mn1/2)O2Cathode for Use in Sodium-Ion Batteries", Chem. Mater. 27(8) (2015) 3150-3158. (from ECHIDNA)

W. K. Pang and V. K. Peterson, "A custom battery for operando neutron powder diffraction studies of electrode structure", J. Appl. Crystallogr. 48(1) (2015) 280-290. (from WOMBAT)

R. Petibon, J. Li, N. Sharma, W. K. Pang, V. K. Peterson and J. R. Dahn, "The use of deuterated ethyl acetate in highly concentrated electrolyte as a low-cost solvent for in situ neutron diffraction measurements of Li-ion battery electrodes", Electrochimica Acta 174 (2015) 417-423. (from WOMBAT)

R. P. Rao, W. Gu, N. Sharma, V. K. Peterson, M. Avdeev and S. Adams, "In Situ Neutron Diffraction Monitoring of Li7La3Zr2O12 Formation: Toward a Rational Synthesis of Garnet Solid Electrolytes", Chem. Mater. 27(8) (2015) 2903-2910 (from Computing Cluster, ECHIDNA, WOMBAT)

M. V. Reddy, N. Sharma, S. Adams, R. P. Rao, V. K. Peterson and B. V. R. Chowdari, "Evaluation of undoped and M-doped TiO2, where M = Sn, Fe, Ni/Nb, Zr, V, and Mn, for lithium-ion battery applications prepared by the molten-salt method", RSC Adv. 5(37) (2015) 29535-29544. (from WOMBAT)

N. Sharma, E. Gonzalo, J. C. Pramudita, M. H. Han, H. E. A. Brand, J. N. Hart, W. K. Pang, Z. Guo and T. Rojo, "The Unique Structural Evolution of the O3-Phase Na2/3Fe2/3Mn1/3O2 during High Rate Charge/Discharge: A Sodium-Centred Perspective", Adv. Funct. Mater. 25(31) (2015) 4994-5005.

N. Sharma, W. K. Pang, Z. P. Guo and V. K. Peterson, "In Situ Powder Diffraction Studies of Electrode Materials in Rechargeable Batteries", ChemSusChem 8(17) (2015) 2826-2853. (from WOMBAT)

D. W. Wang, G. M. Zhong, W. K. Pang, Z. P. Guo, Y. X. Li, M. J. McDonald, R. Q. Fu, J. X. Mi and Y. Yang, "Toward Understanding the Lithium Transport Mechanism in Garnet-type Solid Electrolytes: Li+ Ion Exchanges and Their Mobility at Octahedral/Tetrahedral Sites", Chem. Mater. 27(19) (2015) 6650-6659.

X. C. Wang, Y. D. Huang, D. Z. Jia, W. K. Pang, Z. P. Guo, Y. P. Du, T. C. Tang and Y. L. Cao, "Self-Assembled Sandwich-like Vanadium Oxide/Graphene Mesoporous Composite as High-Capacity Anode Material for Lithium Ion Batteries", Inorg. Chem. 54(24) (2015) 11799-11806.

Z. Zheng, W. K. Pang, X. Tang, D. Jia, Y. Huang and Z. Guo, "Solvothermal synthesis and electrochemical performance of hollow LiFePO4 nanoparticles", J. Alloys and Comp. 640 (2015) 95-100.


W. R. Brant, S. Schmid, G. Du, H. E. A. Brand, W. K. Pang, V. K. Peterson, Z. Guo and N. Sharma, "In Situ Neutron Powder Diffraction Using Custom-made Lithium-ion Batteries", JoVE 93 (2014) Art. No. e52284. (from WOMBAT)

W. M. Dose, N. Sharma, N. A. S. Webster, V. K. Peterson and S. W. Donne, "Kinetics of the Thermally-Induced Structural Rearrangement of γ-MnO2", J. Phys. Chem. C 118(42) (2014) 24257-24265. (from ECHIDNA, WOMBAT)

W. K. Pang, S. Kalluri, V. K. Peterson, S. X. Dou and Z. P. Guo, "Electrochemistry and structure of the cobalt-free Li1+xMO2 (M = Li, Ni, Mn, Fe) composite cathode", Phys. Chem. Chem. Phys. 16(46) (2014) 25377-25385. (from ECHIDNA)

T. Zhou, W. K. Pang, C. Zhang, J. Yang, Z. Chen, H. K. Liu and Z. Guo, "Enhanced Sodium ion Battery Performance by Structural Phase Transition from Two-dimensional Hexagonal SnS2 to Orthorhombic SnS", ACS Nano 8(8) (2014) 8323-8333.

M. Alam, T. Hanley, W. K. Pang, V. K. Peterson and N. Sharma, "Comparison of the so-called CGR and NCR cathodes in commercial lithium-ion batteries using in situ neutron powder diffraction", Powder Diffraction 29 (2014) S35-S39.

W. K. Pang, V. K. Peterson, N. Sharma, J.-J. Shiu and S.-H. Wu, "Structure of the Li4Ti5O12 Anode during Charge-Discharge Cycling", Powder Diffraction 29 (2014) S59-S63.

S. Kalluri, K. H. Seng, W. K. Pang, Z. Guo, Z. Chen, H. K. Liu and S. X. Dou, "Electrospun P2-type Na2/3(Fe1/2Mn1/2)O2 hierarchical nanofibers as cathode material for sodium-ion batteries", ACS Appl. Mater. Interfaces 6(12) (2014) 8953-8958.

W. K. Pang, V. Peterson, N. Sharma, J.-J. Shiu and S.-H. Wu, "Lithium migration in Li4Ti5O12 studied using in-situ neutron powder diffraction", Chemistry of Materials 26 (2014) 2318-2326. (from WOMBAT, ECHIDNA)

W. K. Pang, V. K. Peterson, N. Sharma, C. Zhang and Z. Guo, "Evidence of solid-solution reaction upon lithium insertion into cryptomelane-K0.25Mn2O4 material", Journal of Physical Chemistry C 118 (2014) 3976-3983.

X. Yang, Y. Huang, X. Wang, D. Jia, W. K. Pang, Z. Guo and X. Tang, "High rate capability core shell lithium titanate@ceria nanosphere anode material synthesized by one-pot co-precipitation for lithium-ion batteries", J. Power Sources 257 (2014) 280-285.


C.-W. Hu, N. Sharma, C.-Y. Chiang, H.-C. Su, V. K. Peterson, H.-W. Hsieh, Y.-F. Lin, W.-C. Chou, B.-Y. Shew and C.-H. Lee, "Real-time investigation of the structural evolution of electrodes in a commercial lithium-ion battery containing V-added LiFePO4 using in-situ neutron powder diffraction", Journal of Power Sources 244 (2013) 158-163. (from WOMBAT)

W.K. Pang, N. Sharma, V.K. Peterson, J. Shiu, S-H. Wu, "In-situ neutron diffraction study of the simultaneous structural evolution of a LiNi0.5Mn1.5O4 cathode and a Li4Ti5O12 anode in a LiNi0.5Mn1.5O4||Li4Ti5O12 full cell", Journal of Power Sources 246 (2013) 464-472. (from WOMBAT, ECHIDNA)

R. P. Rao, N. Sharma, V. K. Peterson and S. Adams, "Formation and conductivity studies of lithium argyrodite solid electrolytes using in-situ neutron diffraction", Solid State Ionics 230 (2013) 72-76. (from WOMBAT)

N. Sharma and V. K. Peterson, "Current dependent electrode lattice fluctuations and anode phase evolution in a lithium-ion battery investigated by in situ neutron diffraction", Electrochimica Acta 101 (2013) 79-85. (from WOMBAT)

N. Sharma and V. K. Peterson, "Overcharging a lithium-ion battery: Effect on the LixC6 negative electrode determined by in situ neutron diffraction", Journal of Power Sources 244 (2013) 695-701. (from WOMBAT)

N. Sharma, D. Yu, Y. Zhu, Y. Wu and V. K. Peterson, "Non-equilibrium structural evolution of the lithium rich Li1+yMn2O4 cathode within a battery", Chem. Mater. 25 (2013) 754-760. (from WOMBAT)


C.-Y. Chiang, H.-C. Su, P.-J. Wu, H. Liu, C.-W. Hu, N. Sharma, V. K. Peterson, H.-W. Hsieh, Y.-F. Lin, W.-C. Chou, C.-H. Lee, J.-F. Lee and B.-Y. Shew, "Vanadium substitution of LiFePO4 cathode materials to enhance the capacity of LiFePO4-based lithium-ion batteries", Journal of Physical Chemistry C 116 (2012) 24424-24429. (from ECHIDNA)

R. J. Gummow, N. Sharma, V. K. Peterson and Y. He, "Synthesis, structure, and electrochemical performance of magnesium-substituted lithium manganese orthosilicate cathode materials for lithium-ion batteries", Journal of Power Sources 197 (2012) 231-237. (from ECHIDNA, WOMBAT)

R. J. Gummow, N. Sharma, V. K. Peterson and Y. He, "Crystal Chemistry of the Pmnb polymorph of Li2MnSiO4", Journal of Solid State Chemistry 188 (2012) 32-37. (Journal Cover) (from ECHIDNA)

D. Li, Y. D. Huang, N. Sharma, Z. X. Chen, D. Z. Jia and Z. P. Guo, "Enhanced electrochemical properties of LiFePO4 by Mo-substitution and graphitic carbon-coating via a facile and fast microwave-assisted solid-state reaction", Phys. Chem. Chem. Phys. 14 (2012) 3634-3639.

N. Sharma, X. Guo, G. Du, Z. Guo, J. Wang, Z. Wang and V. K. Peterson, "Direct experimental evidence of concurrent solid-solution and two-phase reactions and the non-equilibrium structural evolution of LiFePO4", Journal of The American Chemical Society 134 (2012) 7867-7873. (from WOMBAT)

N. Sharma and V. K. Peterson, "In situ neutron powder diffraction studies of lithium-ion batteries", Journal of Solid State Electrochemistry 16 (2012) 1849-1856. (from WOMBAT)

R. P. Rao, N. Sharma, V. K. Peterson and S. Adams, "Variation in structure and Li+-ion migration in argyrodite-type Li6PS5X (X = Cl, Br, I) solid electrolytes", Journal of Solid State Electrochemistry 16 (2012) 1807-1813. (from ECHIDNA)


G. D. Du, N. Sharma, V. K. Peterson, J. A. Kimpton, D. Z. Jia and Z. P. Guo, "Br-doped Li4Ti5O12 and composite TiO2 anodes for Li-ion batteries: Synchrotron X-Ray and in situ neutron diffraction studies", Advanced Functional Materials 21 (2011) 3990-3997. (from ECHIDNA, WOMBAT)

R. J. Gummow, N. Sharma, V. K. Peterson and Y. He, "Synthesis, structure, and electrochemical performance of magnesium-substituted lithium manganese orthosilicate cathode materials for lithium-ion batteries", Journal of Power Sources 197 (2011) 231-237.

M. Minakshi, N. Sharma, D. Ralph, D. Appadoo and K. Nallathamby, "Synthesis and characterization of Li(Co0.5Ni0.5)PO4 cathode for Li-Ion aqueous battery applications", Electrochemical and Solid-State Letters 14 (2011) A86-A89. (from ECHIDNA)

M. Minakshi, P. Singh, N. Sharma, M. Blackford and M. Ionescu, "Lithium extraction-insertion from/into LiCoPO4 in aqueous batteries", Industrial and Engineering Chemistry Research 50 (2011) 1899-1905. (from ECHIDNA)

M. V. Reddy, M. J. S. Raju, N. Sharma, P. Y. Quan, S. H. Nowshad, H. E. C. Emmanuel, V. K. Peterson and B. V. R. Chowdari, "Preparation of Li1.03Mn1.97O4 and Li1.06Mn1.94O4 by the polymer precursor method and X-ray, neutron diffraction and electrochemical studies", Journal of the Electrochemical Society 158 (2011) A1231-A1236. (from WOMBAT)

N. Sharma, G. Du, A. J. Studer, Z. Guo and V. K. Peterson, "In-situ neutron diffraction study of the MoS2anode using a custom-built Li-ion battery", Solid State Ionics 199-200 (2011) 37-43. (from WOMBAT)

N. Sharma, M. V. Reddy, G. Du, S. Adams, B. V. R. Chowdari, Z. Guo and V. K. Peterson, "Time-dependent in-situ neutron diffraction investigation of a Li(Co0.16Mn1.84)O4 cathode", Journal of Physical Chemistry C 115 (2011) 21473-21480. (from ECHIDNA, WOMBAT)

M. Wagemaker, D. P. Singh, W. J. H. Borghols, U. Lafont, L. Haverkate, V. K. Peterson and F. M. Mulder, "Dynamic solubility limits in nanosized olivine LiFePO4", Journal of the Americal Chemical Society 133 (2011) 10222-10228. (from WOMBAT)

Z. X. Yang, G. D. Du, Z. P. Guo, X. B. Yu, Z. X. Chen, T. L. Guo, N. Sharma and H. K. Liu, "TiO2 anatase hybrid nanowires with highly reversible electrochemical performance", Electrochemical Communications 13 (2011) 46-49.


N. Sharma, V. K. Peterson, M. M. Elcombe, M. Avdeev, A. J. Studer, N. Blagojevic, R. Yusoff, N. Kamarulzaman, "Structural changes in a commercial lithium-ion battery during electrochemical cycling: An in situ neutron diffraction study", Journal of Power Sources 195 (2010) 8258-8266. (from WOMBAT)


N. Kamarulzaman, R. Yusoff, N. Kamarudin, N. H. Shaari, N. A. A. Aziz, M. A. Bustam, N. Blagojevic, M. Elcombe, M. Blackford, M. Avdeev and A. K. Arof, "Investigation of cell parameters, microstructures and electrochemical behaviour of LiMn2O4 normal and nano powders", Journal of Power Sources 188 (2009) 274-280.


O. Kruglova, E. Mendes, Z. Yildirim, M. Wübbenhorst, F. M. Mulder, J. A. Stride, S. J. Picken and G. J. Kearley, "Structure and dynamics of a discotic liquid-crystalline charge-transfer complex", ChemPhysChem 8 (2007) 1338-1344.

M. J. Lindsay, D. J. Attard, V. Luca, M. Skyllas-Kazacos and C. S. Griffith, "Anodic titania as an anode material for lithium ion batteries", Electrochimica Acta 52 (2007) 6401-6411.

M. Wagemaker, W. J. H. Borghols, E. R. H. van Eck, A. P. M. Kentgens, G. J. Kearley and F. M. Mulder, "The Influence of Size on Phase Morphology and Li-Ion Mobility in Nanosized Lithiated Anatase TiO2", Chemistry - A European Journal, 13 (2007) 2023-2028.


N. A. Milne, C. Griffiths, J. V. Hanna, M. Skyllas-Kazacos and V. Luca, "Lithium intercalation into the titanosilicate sitinakite and doped derivatives", Chemistry of Materials 18 (2006) 3192-3203.


L. van Eijck , A. S. Best, J. Stride and G. J. Kearley, "Softening of the potential-energy surface in polymer electrolytes on the addition of nanoparticles.", Chemical Physics 317 (2005) 282-288.

F. C. Grozema, A. S. Best, L. van Eijck, J. Stride, G. J. Kearley, S. W. de Leeuw and S. J. Picken, "Dynamics and lithium binding energies of polyelectrolytes based on functionalized Poly(para-phenylene terephthalamide)", Journal of Physical Chemistry B 109 (2005) 7705-7712.

M. Wagemaker, A. Van Der Ven, D. Morgan, G. Ceder, F.M. Mulder and G.J. Kearley, "Thermodynamics of spinel LixTiO2 from first principles", Chemical Physics 317 (2005) 130-136.

 Thermoelectric Materials


E. Shoko, G. J. Kearley, V. K. Peterson, H. Mutka, M. M. Koza, J. Yamaura, Z. Hiroi and G. J. Thorogood, "Novel rattling of K atoms in aluminium-doped defect pyrochlore tungstate", Journal of Physics: Condensed Matter 26 (2014) 305401.

E. Shoko, V. K. Peterson and G. J. Kearley, "Temperature dependence of alkali-metal rattling dynamics in the β-pyrochlores AOs2O6, (A = K, Rb, Cs) from MD simulation", Journal of Physics: Condensed Matter 26 (2014) 235401 (12pp). (from Computing Cluster)

E. Shoko, V. K. Peterson and G. J. Kearley, "Towards a mechanism of rattler coupling in the β-pyrochlores AOs2O6 (A = K, Rb, Cs)", Journal of Materials Science 49(15) (2014) 5468-5480. (from Computing Cluster)

E. Shoko, Y. Okamoto, G. J. Kearley, V. K. Peterson and G. J. Thorogood, "Novel K Rattling: A New Route to Thermoelectric Materials?", Journal of Applied Physics. 115 (2014) 033703. (from Computing Cluster)


E. Shoko, V. K. Peterson and G. J. Kearley, "Molecular dynamics evidence for alkali-metal rattling in the β-Pyrochlores AOs2O6 (A = K, Rb, Cs)", Journal of Physics: Condensed Matter 25 (2013) 475404 (9pp). (from Computing Cluster)


G. J. Thorogood, B. J. Kennedy, M. Avdeev, V. K. Peterson, J. V. Hanna and V. Luca, "Cation disorder in NaW2O6+d.nH2-zO post ion exchange with K, Rb, Sr, and Cs", Journal of Physics and Chemistry of Solids 72 (2011) 692-700.(from ECHIDNA)



G. J. Thorogood, B. J. Kennedy, V. K. Peterson, M. M. Elcombe, G. J. Kearley, J. V. Hanna and V. Luca, "Anomalous lattice parameter increase in alkali earth aluminium substituted tungsten defect pyrochlores", Journal of Solid State Chemistry 182 (2009) 457-464.

 Solar Cell Materials


W. Y. Huang, F. Yoshimura, K. Ueda, W. K. Pang, B. J. Su, L. Y. Jang, C. Y. Chiang, W. Zhou, N. H. Duy and R. S. Liu, "Domination of Second-Sphere Shrinkage Effect To Improve Photoluminescence of Red Nitride Phosphors", Inorg. Chem. 53(24) (2014) 12822-12831. (from ECHIDNA)


G.J. Kearley, J. Stare, R. Kutteh, L. Daemen, M. Hartl and J. Eckert, "Methyl Dynamics Flattens Barrier to Proton Transfer in Crystalline Tetraacetylethane", J. Phys. Chem. A. 116 (2012) 2283-2291. (from Computing Cluster)

Z. Peining, W. Yongzhi, M. V. Reddy, A. Sreekumaran Nair, P. Shengjie, N. Sharma, V. K. Peterson, B. V. R. Chowdari and S. Ramakrishna, "TiO2 Nanoparticles Synthesized by the Molten Salt Method as a Dual Function Material for Dye-Sensitized Solar Cells", RSC Advances 2 (2012) 5123-5126. (from WOMBAT)


L. Haverkate, M. Zbiri, M. Johnson, B. Deme, F. M. Mulder and G. J. Kearley, "Conformation, defects and dynamics of a discotic liquid crystal and their influence on charge transport", Journal of Physical Chemistry B 115 (2011) 13809-13816.


O. Kruglova, F. M. Mulder, G. J. Kearley, S. J. Picken, J. A. Stride, I. Paraschiv and H. Zuilhof, "Dispersive kinetics in discotic liquid crystals", Physical Review E 82 (2010) Art. No. 051703.

M. Zbiri, M. R. Johnson, G. J. Kearley and F. M. Mulder, "Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT(6)", Theoretical Chemistry Accounts 125 (2010) 445-451. (from Computing Cluster)


J. A. Tang, B. D. Ellis, T. H. Warren, J. V. Hanna, C. L. B. Macdonald and R. W. Schurko, "Solid State 63Cu and 65Cu NMR spectroscopy of inorganic and organometallic copper(I) complexes", Journal of the American Chemical Society 129 (2007) 13049-13065.


O. Kruglova, F. M. Mulder, A. Kotlewski, S. J. Picken, S. Parker, M. R. Johnson and G. J. Kearley, "A compact model system for electron-phonon calculations in discotic materials", Chemical Physics 330 (2006) 360-364.

O. Kruglova, F. M. Mulder, L. D. A. Siebbeles and G. J. Kearley, "Coupling between local vibrations and charge transport in discotic materials", Chemical Physics 330 (2006) 333-337.