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Screening based approach and dehydrogenation kinetics for MgH(2): Guide to find suitable dopant using first-principles approach

First-principles based calculations are performed to investigate the dehydrogenation kinetics considering doping at various layers of MgH(2) (110) surface. Doping at first and second layer of MgH(2) (110) has a significant role in lowering the H(2) desorption (from surface) barrier energy, whereas t...

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Detalles Bibliográficos
Autores principales:	Kumar, E. Mathan, Rajkamal, A., Thapa, Ranjit
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2017
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5686123/ https://www.ncbi.nlm.nih.gov/pubmed/29138441 http://dx.doi.org/10.1038/s41598-017-15694-x

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