DFT + U Study of the Adsorption and Dissociation of Water on Clean, Defective, and Oxygen-Covered U3Si2{001}, {110}, and {111} Surfaces.

ABSTRACT: The interfacial interaction of U3Si2 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 U3Si2 surfaces in the presence of water and oxygen are not fully understood. In this work, we present Hubbard-corrected density functional theory (DFT + U) calculations of the adsorption behavior of water on the low Miller indices of the pristine and defective surfaces as well as water dissociation and accompanied H2 formation mechanisms. The adsorption strength decreases in the order U3Si2{001} > U3Si2{110} > U3Si2{111} for both molecular and dissociative H2O adsorption. Consistent with the superior reactivity, dissociative water adsorption is most stable. We a

SUBMITTER: Jossou E 

PROVIDER: S-EPMC7011762 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature