Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study

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. Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics 21 (20) , p. 10750. 10.1039/C9CP00924H

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Abstract

We present a theoretical DFT study into the activation of CO2 by TiC, VC, ZrC and NbC. Particular focus is given to the study of CO2/H2O co-adsorption and interaction on four carbide low-index surfaces: {001}, {011}, carbon-terminated {111} and metal-terminated {111}. The adsorption and activation of CO2 is shown to be most exothermic and indeed barrierless on the metal-terminated {111} surfaces, whilst adsorption on the {001} and {011} planes occurs via a small activation energy barrier. In contrast, the carbon-terminated {111} surface proves to be unstable in the presence of the adsorbates. Both water and carbon dioxide adsorb most strongly on TiC and most weakly on NbC, with the strongest co-adsorption interactions being seen in conformations that maximise hydrogen-bonding.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Funders:	EPSRC
Date of First Compliant Deposit:	15 May 2019
Date of Acceptance:	18 March 2019
Last Modified:	05 May 2023 02:17
URI:	https://orca.cardiff.ac.uk/id/eprint/122547

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