Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study-Reference-Cited by-同舟云学术

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

Published:2019 Issue:20 Volume:21 Page:10750-10760
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Quesne Matthew G.¹²³⁴⁵^ORCID,Roldan Alberto¹²³⁴⁵^ORCID,de Leeuw Nora H.¹²³⁴⁵^ORCID,Catlow C. Richard A.¹²³⁴⁵

Affiliation:

1. School of Chemistry

2. Cardiff University

3. Main Building

4. Park Place

5. Cardiff CF10 3AT

Abstract

We present a theoretical DFT study into the activation of CO₂ and H₂O by four low-index surfaces of TiC, VC, ZrC and NbC. Two distinct chemisorption pathways are found for CO₂ activation, whilst multiple surface mediated interactions between H₂O and CO₂ are reported.

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP00924H

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