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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...
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| Publicado no: | ACS Omega |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2020
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7143429/ https://ncbi.nlm.nih.gov/pubmed/32280861 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b03790 |
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