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DFT + U Study of the Adsorption and Dissociation of Water on Clean, Defective, and Oxygen-Covered U(3)Si(2){001}, {110}, and {111} Surfaces

[Image: see text] The interfacial interaction of U(3)Si(2) with water leads to corrosion of nuclear fuels, which affects various processes in the nuclear fuel cycle. However, the mechanism and molecular-level insights into the early oxidation process of U(3)Si(2) surfaces in the presence of water an...

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Detalles Bibliográficos
Autores principales:	Jossou, Ericmoore, Malakkal, Linu, Dzade, Nelson Y., Claisse, Antoine, Szpunar, Barbara, Szpunar, Jerzy
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2019
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7011762/ https://www.ncbi.nlm.nih.gov/pubmed/32064013 http://dx.doi.org/10.1021/acs.jpcc.9b03076

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