Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5145164 | International Journal of Hydrogen Energy | 2017 | 7 Pages |
Abstract
The adsorption, diffusion and penetration of H on the Mg17Al12 (110) surface are investigated systematically by means of the density functional theory calculations. Results indicate that H and H2 prefer to adsorb on the Mg-Mg bridge sites of the Mg17Al12 (110) surface. The lowest barrier energy of molecular hydrogen dissociation on the (110) surface is â¼0.87Â eV. The penetration processes of atomic hydrogen incorporation into the Mg17Al12 (110) surface are discussed. It is obtained that the H penetrates from the Mg17Al12 (110) surface into the subsurface with the minimum barrier of â¼0.63Â eV, while the hydrogen atom spreads into the deeper Mg17Al12 (110) surface with lower barrier.
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Authors
Ziyan Zhang, Xingyu Zhou, Hongliang Zhang, Jin Guo, Hua Ning,