Volume 230, 2021

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

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 density functional methodology is applied to models of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3. We find that silicon and carbon terminations are unstable, with sintering occurring in vacuum and significant reconstruction taking place under an oxidising environment. In contrast, the metal terminated surfaces are highly stable and very active towards CO2 reduction. However, we predict 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.

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

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
11 jan 2021
Accepted
05 feb 2021
First published
05 feb 2021
This article is Open Access
Creative Commons BY license

Faraday Discuss., 2021,230, 87-99

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

M. G. Quesne, C. R. A. Catlow and N. H. de Leeuw, Faraday Discuss., 2021, 230, 87 DOI: 10.1039/D1FD00004G

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