Periodic density functional theory approaches for exploring metal oxides in catalysis

Delarmelina, Maicon ORCID: https://orcid.org/0000-0002-6414-552X and Catlow, Richard ORCID: https://orcid.org/0000-0002-1341-1541 2023. Periodic density functional theory approaches for exploring metal oxides in catalysis. Hutchings, Graham, Davidson, Matthew, Catlow, Richard, Hardacre, Christopher, Turner, Christopher, Williams, Charlotte, Mulholland, Adrian, Goodall, Josie and Mitchell, Chris, eds. Modern Developments in Catalysis Vol 2, World Scientific, pp. 377-421. (10.1142/9781800612013_0010)

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Abstract

The following sections are included: Introduction Density Functional Theory in the Investigation of Oxides by Periodic Boundary Conditions Theoretical Description of Bulk Properties of Metal Oxides: Effect of Different DFT Approaches Summary Glossary of Acronyms References

Item Type:	Book Section
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Publisher:	World Scientific
ISBN:	978-1-80061-200-6
Last Modified:	17 Apr 2023 10:45
URI:	https://orca.cardiff.ac.uk/id/eprint/158888

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