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Issue 2, 2017
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Hydrogen divacancy diffusion: a new perspective on H migration in MgH2 materials for energy storage

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Abstract

The formation and diffusion of pairs of hydrogen vacancies (divacancies) in magnesium hydride is modeled using density functional theory. Compared to the commonly studied case of single hydrogen vacancies, it is found that divacancies are energetically favored over two isolated vacancies. Also, as a function of the diffusion axis considered, the calculated diffusion barriers of divacancies are either smaller or of comparable magnitude with respect to the diffusion barriers of a single vacancy. These findings shed new light on hydrogen transport in MgH2, which is of crucial importance to understand the kinetics of hydrogen take-up and release in this storage material.

Graphical abstract: Hydrogen divacancy diffusion: a new perspective on H migration in MgH2 materials for energy storage

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Article information


Submitted
30 Aug 2016
Accepted
05 Dec 2016
First published
05 Dec 2016

Phys. Chem. Chem. Phys., 2017,19, 1174-1180
Article type
Paper

Hydrogen divacancy diffusion: a new perspective on H migration in MgH2 materials for energy storage

E. German and R. Gebauer, Phys. Chem. Chem. Phys., 2017, 19, 1174
DOI: 10.1039/C6CP05993G

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