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Hydrogen adsorption on transition metal carbides: a DFT study

Silveri, F; Quesne, MG; Roldan, A; de Leeuw, NH; Catlow, CRA; (2019) Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics , 21 (10) pp. 5335-5343. 10.1039/c8cp05975f. Green open access

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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.

Type: Article
Title: Hydrogen adsorption on transition metal carbides: a DFT study
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c8cp05975f
Publisher version: http://doi.org/10.1039/c8cp05975f
Language: English
Additional information: © the Owner Societies 2019. This article is licensed under a Creative Commons Attribution 3.0 Unported License (http://creativecommons.org/licenses/by/3.0/).
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10071477
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