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Energetics of hydrogen adsorption and diffusion for the main surface planes and all magnetic structures of γ-iron using density functional theory
In this study, we calculated the energetics of hydrogen atoms adsorbing on and diffusing into the first few layers of γ-Fe for the (100), (110) and (111) surfaces and for the non-magnetic (NM), ferromagnetic (FM), and antiferromagnetic single (AFM1) and double layer (AFMD) structures. These studies...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9038107/ https://www.ncbi.nlm.nih.gov/pubmed/35478578 http://dx.doi.org/10.1039/d1ra04999b |