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Strain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface

TitleStrain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface
Publication TypeJournal Article
Year of Publication2013
AuthorsLei, HP, Wang, CZ, Yao, YX, Wang, YG, Hupalo, M, McDougall, D, Tringides, M, Ho, KM
JournalJournal of Chemical Physics
Volume139
Pagination224702
Date Published12
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000328729000032
Keywordsab-initio, elastic band method, h-2, magnesium, metal-surfaces, mg(0001) surface, minimum energy paths, saddle-points, storage, thin-films
Abstract

r dissociation barriers of hydrogen decrease accordingly. Our works will be helpful to understand and to estimate the influence of the lattice deformation on the performance of Mg-containing hydrogen storage materials. (C) 2013 AIP Publishing LLC.

DOI10.1063/1.4839595
Custom 1

Exploratory Theory

Custom 2

Surface Structures

Short TitleJ. Chem. Phys.