Quesne, MG;
Catlow, CRA;
De Leeuw, NH;
(2021)
How bulk and surface properties of Ti₄SiC₃, V₄SiC₃, Nb₄SiC₃ and Zr₄SiC₃ tune reactivity: a computational study.
Faraday Discussions
10.1039/d1fd00004g.
(In press).
Preview |
Text
d1fd00004g.pdf - Published Version Download (721kB) | Preview |
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.
| Type: | Article |
|---|---|
| Title: | How bulk and surface properties of Ti₄SiC₃, V₄SiC₃, Nb₄SiC₃ and Zr₄SiC₃ tune reactivity: a computational study |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d1fd00004g |
| Publisher version: | https://doi.org/10.1039/d1fd00004g |
| 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/10128149 |
Archive Staff Only
 |
View Item |
