Hydrogen diffusion in MgH2 and NaMgH3 via concerted motions of charged defects - art. no. 251901

[摘要]：The transport properties of hydrogen in metal hydrides are crucial to the kinetics of H-2 storage in these materials. We use first principles calculations to identify the defects that are relevant for H transport in MgH2 and NaMgH3. In both materials, the

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