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@article{Li:2023:10.1039/D2CP05242C,
author = {Li, B and Xiao, C and Harrison, N and Fogarty, R and Horsfield, A},
doi = {10.1039/D2CP05242C},
journal = {Physical Chemistry Chemical Physics},
pages = {5989--6001},
title = {Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study},
url = {http://dx.doi.org/10.1039/D2CP05242C},
volume = {25},
year = {2023}
}
TY - JOUR
AB - Understanding hydrogen-metal interactions is important in various fields of surface science, including the aqueous corrosion of metals. The interaction between atomic H and a Mg surface is a key process for the formation of sub-surface Mg hydride, which may play an important role in Mg aqueous corrosion. In the present work, we performed first-principles Density Functional Theory (DFT) calculations to study the mechanisms for hydrogen adsorption and crystalline Mg hydride formation under aqueous conditions. The Electron Localisation Function (ELF) is found to be a promising indicator for predicting stable H adsorption in the Mg surface. It is found that H adsorption and hydride layer formation is dominated by high ELF adsorption sites. Our calculations suggest that the on-surface adsorption of atomic H, OH radicals and atomic O could enhance the electron localisation at specific sites in the sub-surface region, thus forming effective H traps locally. This is predicted to result in the formation of a thermodynamically stable sub-surface hydride layer, which is a potential precursor of the crucial hydride corrosion product of magnesium.
AU - Li,B
AU - Xiao,C
AU - Harrison,N
AU - Fogarty,R
AU - Horsfield,A
DO - 10.1039/D2CP05242C
EP - 6001
PY - 2023///
SN - 1463-9076
SP - 5989
TI - Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study
T2 - Physical Chemistry Chemical Physics
UR - http://dx.doi.org/10.1039/D2CP05242C
UR - https://pubs.rsc.org/en/content/articlelanding/2023/CP/D2CP05242C
VL - 25
ER -
