Quesne, MG;
Roldan, A;
De Leeuw, NH;
Catlow, CRA;
(2018)
Bulk and surface properties of metal carbides: Implications for catalysis.
Physical Chemistry Chemical Physics
, 20
(10)
pp. 6905-6916.
10.1039/c7cp06336a.
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Abstract
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 CO2hydrogenation.
| Type: | Article |
|---|---|
| Title: | Bulk and surface properties of metal carbides: Implications for catalysis |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c7cp06336a |
| Publisher version: | https://doi.org/10.1039/c7cp06336a |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence 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-pp.ucl.ac.uk/id/eprint/10064896 |
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