Hydrogen adsorption on transition metal carbides: a DFT study

Silveri, Fabrizio, Quesne, Matthew G., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10) , pp. 5335-5343. 10.1039/C8CP05975F

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Abstract

Transition metal carbides are a class of materials widely known for both their interesting physical properties and catalytic activity. In this work, we have used plane-wave DFT methods to study the interaction with increasing amounts of molecular hydrogen on the low-index surfaces of four major carbides – TiC, VC, ZrC and NbC. Adsorption is found to be generally exothermic and occurs predominantly on the surface carbon atoms. We identify trends over the carbides and their surfaces for the energetics of the adsorption as a function of their electronic and geometrical characteristics. An ab initio thermodynamics formalism is used to study the properties of the slabs as the hydrogen coverage is increased.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI)
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Funders:	Engineering and Physical Sciences Research Council
Date of First Compliant Deposit:	17 January 2019
Date of Acceptance:	18 November 2018
Last Modified:	06 May 2023 22:24
URI:	https://orca.cardiff.ac.uk/id/eprint/118518

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