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Bulk and surface properties of metal carbides: implications for catalysis

Quesne, Matthew, Roldan Martinez, Alberto ORCID:, De Leeuw, Nora ORCID: and Catlow, C Richard A ORCID: 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20 , pp. 6905-6916. 10.1039/C7CP06336A

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We present a comprehensive study of the bulk and surface properties of transition metal carbides with rock salt structures and discuss their formation energies and electronic structures. The bonding character of the materials is shown to be dependent on the periodic position of the transition metal as well as the surface termination, which in turn tunes the densities of states and electronic surface properties. Specific focus is given to the possible catalytic implications of the surface properties on CO2 hydrogenation.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Cardiff Catalysis Institute (CCI)
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Funders: EPSRC
Date of First Compliant Deposit: 22 February 2018
Date of Acceptance: 22 December 2017
Last Modified: 04 May 2023 02:34

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