A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface-Reference-Cited by-同舟云学术

A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface

Published:2017 Issue:10 Volume:19 Page:7399-7409
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Boateng Isaac W.¹²³⁴,Tia Richard¹²³⁴^ORCID,Adei Evans¹²³⁴,Dzade Nelson Y.⁵⁶⁷⁸,Catlow C. Richard A.¹⁹¹⁰¹¹¹²,de Leeuw Nora H.⁵⁶⁷⁸¹

Affiliation:

1. Department of Chemistry

2. Kwame Nkrumah University of Science and Technology

3. Kumasi

4. Ghana

5. Department of Earth Sciences

6. Utrecht University

7. Utrecht

8. The Netherlands

9. University College London

10. WC1H 0AJ

11. UK

12. School of Chemistry

Abstract

Lanthanum ferrite (LaFeO₃) is a technologically important electrode material for nickel–metal hydride batteries, energy storage and catalysis. In the present study, we have employed spin-polarized density functional theory calculations, with the Hubbard U correction (DFT+U), to unravel the adsorption mechanism of H₂ on the LaFeO₃(010) surface.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP08698E

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