Energetics of hydrogen adsorption and diffusion for the main surface planes and all magnetic structures of γ-iron using density functional theory
Author:
Affiliation:
1. School of Materials, The University of Manchester, Manchester M13 9PL, UK
2. Department of Natural Sciences, Manchester Metropolitan University, Manchester M1 5GD, UK
Abstract
Funder
Engineering and Physical Sciences Research Council
Nuclear Decommissioning Authority
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2021/RA/D1RA04999B
Reference71 articles.
1. Incipient FeO(1 1 1) monolayer formation during O-adsorption on Fe(1 1 0) surface
2. Surface atomic relaxation and magnetism on hydrogen-adsorbed Fe(110) surfaces from first principles
3. Diffusion of hydrogen into and through γ-iron by density functional theory
4. Magnetocrystalline effects on the subsurface hydrogen diffusion in γ-Fe(0 0 1)
5. Adsorption and diffusion energetics of hydrogen atoms on Fe(110) from first principles
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