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First-Principles Study of the Hydrogen Resistance Mechanism of PuO(2)
[Image: see text] The in-depth investigation of hydrogen behaviors in Pu-oxide overlayers (mainly PuO(2) and α-Pu(2)O(3)) is critical for modeling the complex induction period of Pu hydriding. Within density functional theory (DFT) + U + D3 schemes, our systematic first-principles calculations and a...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7143429/ https://www.ncbi.nlm.nih.gov/pubmed/32280861 http://dx.doi.org/10.1021/acsomega.9b03790 |