An AIMD Study of Water on α-Uranium Surface

Abstract

The ab-into molecular dynamics method (AIMD) was used to study the adsorption and dissociation of H2O molecules on the surface of α-U (110). The adsorption and dissociation of H2O molecules in different positions and different initial configurations were compared and analysed. For the case of dissociative adsorption, the radial distribution function (RDF) is analysed, and the bonding of U-O bond and U-H bond is studied.