CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study-Reference-Cited by-同舟云学术

CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study

Published:2018 Issue:31 Volume:20 Page:20439-20446
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Posada-Pérez Sergio¹²³⁴^ORCID,Santos-Carballal David⁵⁶⁷⁸^ORCID,Terranova Umberto⁵⁶⁷⁸^ORCID,Roldan Alberto⁵⁶⁷⁸^ORCID,Illas Francesc¹²³⁴^ORCID,de Leeuw Nora H.⁵⁶⁷⁸⁹^ORCID

Affiliation:

1. Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB)

2. Universitat de Barcelona

3. 08028 Barcelona

4. Spain

5. School of Chemistry

6. Cardiff University

7. Cardiff CF10 3AT

8. UK

9. Department of Earth Sciences, Utrecht University

Abstract

The interaction between the CO₂ molecule and the violarite FeNi₂S₄{001} and {111} surfaces is studied using different exchange–correlation functionals and long-range dispersion correction approximations.

Funder

Ministerio de Economía y Competitividad

Engineering and Physical Sciences Research Council

Institució Catalana de Recerca i Estudis Avançats

Generalitat de Catalunya

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP03430C

Reference51 articles.