Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study-Reference-Cited by-同舟云学术

Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study

Published:2023 Issue:8 Volume:25 Page:5989-6001
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Bingxin¹^ORCID,Xiao Chengcheng¹^ORCID,Harrison Nicholas M.¹²,Fogarty Richard M.¹,Horsfield Andrew P.¹^ORCID

Affiliation:

1. Thomas Young Centre, Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK

2. Department of Chemistry, Imperial College London, 82 Wood Lane, London W12 0BZ, UK

Abstract

We provide new insights into H adsorption and hydride formation at Mg surfaces, with Electron Localisation Function being a good indicator of favourable H absorption sites. The sub-surface hydride formation is also dominated by electron localisation.

Funder

China Scholarship Council

Thomas Young Centre

Engineering and Physical Sciences Research Council

Imperial College London

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05242C

Reference63 articles.