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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2017
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| Materias: | |
| 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 |