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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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Detalhes bibliográficos
Publicado no:ACS Omega
Main Authors: Zhang, Le, Sun, Bo, Zhang, Qili, Liu, Haifeng, Liu, Kezhao, Song, Haifeng
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2020
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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