Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Mark T Storr"'
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
Autor:
Thomas Smith, Samuel Moxon, David J. Cooke, Lisa J. Gillie, Robert M. Harker, Mark T. Storr, Estelina Lora da Silva, Marco Molinari
Publikováno v:
Crystals, Vol 12, Iss 10, p 1499 (2022)
The presence of cubic PuH2 and PuH3, the products of hydrogen corrosion of Pu, during long-term storage is of concern because of the materials’ pyrophoricity and ability to catalyse the oxidation reaction of Pu to form PuO2. Here, we modelled cubic
Externí odkaz:
https://doaj.org/article/9a940b7ac1c64119b95b3e0133d0ba7a
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
https://doi.org/10.1021/acs.jpcc.0c07437
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
http://xlink.rsc.org/?DOI=D1TA10072F
Publikováno v:
The Journal of Physical Chemistry C. 123:356-366
A noncollinear relativistic PBEsol + U study of low-index actinide dioxides (AnO2, An = U, Np, or Pu) surfaces has been conducted. The importance of magnetic vector reorientation relative to the plane of the surface is highlighted; this has often bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b8d241faff50e0de6bf9ea42894d9b1
https://doi.org/10.1021/acs.jpcc.8b07823
https://doi.org/10.1021/acs.jpcc.8b07823
Many nanoparticles show enhanced catalytic activity on particular surfaces. Hence, a key challenge is to identify strategies to control the expression of such surfaces and to avoid their disappearance over time. Here, we use density functional theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::177a433314436111aaa020a59ddb4e11
https://doi.org/10.26434/chemrxiv.11522565.v3
https://doi.org/10.26434/chemrxiv.11522565.v3
Many nanoparticles show enhanced catalytic activity on particular surfaces. Hence, a key challenge is to identify strategies to control the expression of such surfaces and to avoid their disappearance over time. Here, we use density functional theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1289a0507d7a5e667f805e38e5967afe
https://doi.org/10.26434/chemrxiv.11522565.v2
https://doi.org/10.26434/chemrxiv.11522565.v2
Publikováno v:
The Journal of chemical physics. 150(13)
The corrosion and oxidation of actinide metals, leading to the formation of metal-oxide surface layers with the catalytic evolution of hydrogen, impacts the management of nuclear materials. Here, the interaction of hydrogen with actinide dioxide (AnO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7a89afe58f073ba47b3b9f83a4b502b
https://pubmed.ncbi.nlm.nih.gov/30954055
https://pubmed.ncbi.nlm.nih.gov/30954055
The interaction of atomic and molecular hydrogen with the actinide dioxide (AnO2, An = U, Np, Pu) (111) surfaces has been investigated by DFT+U, where noncollinear 3k antiferromagnetic (AFM) behaviour and spin-orbit interactions (SOI) are considered.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::397d185130256b821ea008fefb9d8338
https://doi.org/10.26434/chemrxiv.7533359
https://doi.org/10.26434/chemrxiv.7533359
Autor:
James T. Pegg, Ashley E. Shields, Mark T. Storr, Andrew S. Wills, David O. Scanlon, Nora H. de Leeuw
The magnetic structure of the actinide dioxides (AnO2) remains a subject of intense research and is key to the development of high-accuracy computational models. A low-temperature experimental investigation of the magnetic ground-state is complicated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a55b436407aa6d0d8da0e1fc4b5f7e3d
https://eprints.whiterose.ac.uk/157446/1/c8cp03581d.pdf
https://eprints.whiterose.ac.uk/157446/1/c8cp03581d.pdf