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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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| Publicado no: | Sci Rep |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5686123/ https://ncbi.nlm.nih.gov/pubmed/29138441 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-15694-x |
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