Oxygen Vacancy Formation and Water Adsorption on Reduced AnO2{111}, {110}, and {100} Surfaces (An = U, Pu): A Computational Study-Reference-Cited by-同舟云学术

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Oxygen Vacancy Formation and Water Adsorption on Reduced AnO2{111}, {110}, and {100} Surfaces (An = U, Pu): A Computational Study

Published:2018-03-07 Issue:13 Volume:122 Page:7149-7165
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Wellington Joseph P. W.¹,Tegner Bengt E.²^ORCID,Collard Jonathan²,Kerridge Andrew³^ORCID,Kaltsoyannis Nikolas²^ORCID

Affiliation:

1. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.

2. School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL, U.K.

3. Department of Chemistry, The University of Lancaster, Lancaster LA1 4YB, U.K.

Funder

Engineering and Physical Sciences Research Council

University of Manchester

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.7b11512

Reference66 articles.

1. Electronic structure of bulk AnO 2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO 2 and PuO 2 from hybrid density functional theory within the periodic electrostatic embedded cluster method

2. Water Adsorption on AnO2 {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + U Study

3. Ab initiomolecular dynamics for liquid metals

4. Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

5. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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