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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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Bibliografiske detaljer
Udgivet i:J Phys Chem C Nanomater Interfaces
Main Authors: Jossou, Ericmoore, Malakkal, Linu, Dzade, Nelson Y., Claisse, Antoine, Szpunar, Barbara, Szpunar, Jerzy
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2019
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7011762/
https://ncbi.nlm.nih.gov/pubmed/32064013
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.9b03076
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