Structural dynamics of Schottky and Frenkel defects in CeO2: a density-functional theory study

Autor: Thomas Smith, Samuel Moxon, Joshua S Tse, Jonathan M Skelton, David J Cooke, Lisa J Gillie, E Lora da Silva, Robert M Harker, Mark T Storr, Stephen C Parker, Marco Molinari

Publikováno v: JPhys Energy, Vol 5, Iss 2, p 025004 (2023)

Cerium dioxide CeO _2 (ceria) is an important material in catalysis and energy applications. The intrinsic Frenkel and Schottky defects can impact a wide range of material properties including the oxygen storage capacity, the redox cycle, and the ion

Externí odkaz: https://doaj.org/article/132724bcd039438b8848bd3d86158f62

Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide

Autor: Stephen C. Parker, Mark T. Storr, Marco Molinari, Robert M. Harker, Adam Symington

Publikováno v: The Journal of Physical Chemistry C. 124:23210-23220

Surface morphology is known to affect catalytic activity, as some surfaces show greater activity than others. One of the key challenges is to identify strategies to enhance the expression of such s...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7f0771a5061bf10ad1dd85c1757e757f
https://doi.org/10.1021/acs.jpcc.0c07437

Structural dynamics of Schottky and Frenkel defects in ThO2: a density-functional theory study

Autor: Samuel Moxon, Jonathan Skelton, Joshua S. Tse, Joseph Flitcroft, A. Togo, David J. Cooke, E. Lora da Silva, Robert M. Harker, Mark T. Storr, Stephen C. Parker, Marco Molinari

Publikováno v: Moxon, S, Skelton, J, Tse, J S, Flitcroft, J, Togo, A, Cooke, D J, Lora Da Silva, E, Harker, R M, Storr, M T, Parker, S C & Molinari, M 2022, ' Structural dynamics of Schottky and Frenkel defects in ThO2: a density-functional theory study ', Journal of Materials Chemistry A . https://doi.org/10.1039/D1TA10072F

Thorium dioxide (ThO²) is a promising alternative to mixed-oxide nuclear fuels due to its longer fuel cycle and resistance to proliferation. Understanding the thermal properties, in particular the thermal conductivity, under reactor conditions is cr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90cbd65f2fe3ec022d8b00a0e07ac0d2
http://xlink.rsc.org/?DOI=D1TA10072F

The energetics of carbonated PuO

Autor: Samuel, Moxon, Adam R, Symington, Joshua S, Tse, James, Dawson, Joseph M, Flitcroft, Stephen C, Parker, David J, Cooke, Robert M, Harker, Marco, Molinari

Publikováno v: Physical chemistry chemical physics : PCCP. 22(15)

Radiolytic corrosion of actinide materials represent an issue for the long term storage and disposal of nuclear materials. Molecular species adsorbed at the surface of the actinides may impact the rate of radiolysis, and as the surfaces corrode, the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::ae6631d0a0c203d0a12d5ca8f72a6977
https://pubmed.ncbi.nlm.nih.gov/32191781

Cerium(III) and Cerium(IV) Bis(η8-pentalene) Sandwich Complexes: Synthetic, Structural, Spectroscopic, and Theoretical Studies

Autor: Richard I. Walton, Peter B. Hitchcock, F. Geoffrey N. Cloke, Christian N. Jardine, Robert M Harker, Jennifer C. Green, Gabor Balazs, Andrew Harrison

Publikováno v: Organometallics. 26:3111-3119

The Ce(III) anionic bis(pentalene) sandwich complex K[Ce{C 8H4(SiiPr3-1,4)2} 2] (1) has been prepared by treatment of CeCl3 with K 2[C8H4(SiiPr3-1,4) 2] and crystallographically characterized as its 18-crown-6 complex. Oxidation of 1 with Ag[BPh4] af

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09f4a9c5f7864bdad0031b775f027bb0
https://doi.org/10.1021/om7002738