Effects of single- and co-substitution of Ti on dehydrogenation of Mg 2 NiH 4 : A first-principles study

Published 2015 View Full Article

Authors

Keywords

First-principle calculations, Substitution doping, Dehydrogenation energy, Reaction enthalpy, Electronic structure

Journal

COMPUTATIONAL MATERIALS SCIENCE

Volume 103, Issue -, Pages 45-51

Publisher

Elsevier BV

Online

2015-03-28

DOI

10.1016/j.commatsci.2015.03.009

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