How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study

Quesne, Matthew, Catlow, C. Richard A. and De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545 2021. How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study. Faraday Discussions 230 , pp. 87-99. 10.1039/D1FD00004G

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Abstract

We present several in silico insights into the MAX-phase of early transition metal silicon carbides and explore how these affect carbon dioxide hydrogenation. Periodic desity functional methodology is applied to models of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3. We find that silcion and carbon terminations are unstable, with sintering occuring in vacuum and significant reconstruction taking place under an oxidising enviroment. In contrast, the metal terminated surfaces are highly stable and very active towards CO2 reduction. However, we prodict that under reaction conditions these surfaces are likely to be oxidised. These results are compared to studies on comparable materials and we predict optimal values for hydrogen evolution and CO2 reduction.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI) Advanced Research Computing @ Cardiff (ARCCA)
Additional Information:	This article is licensed under a Creative Commons Attribution L3.0 Unported License http://creativecommons.org/licenses/by/3.0/
Publisher:	Royal Society of Chemistry
ISSN:	1364-5498
Funders:	EPSRC
Date of First Compliant Deposit:	10 March 2021
Date of Acceptance:	5 February 2021
Last Modified:	05 May 2023 20:51
URI:	https://orca.cardiff.ac.uk/id/eprint/139449

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