Abstract
The surface corrosion of plutonium in air is mainly the result of the interaction with O2 and H2O in air. In this paper, the co-adsorption behavior of O2 and H2O on a δ-Pu (100) surface is studied by the first-principle method. Two different cases of preferential adsorption of H2O and O2 are considered, respectively. Bader charge analysis and adsorption energy analysis are carried out on all stable adsorption configurations, and the most stable adsorption configurations are found under the two conditions. The results of differential charge density analysis, the density of states analysis and Crystal Orbital Hamilton Populations (COHP) analysis show that the two molecules can promote each other’s adsorption behavior, which leads to the strength and stability of co-adsorption being far greater than that of single adsorption. In the co-adsorption configuration, O atoms preferentially interact with Pu atoms in the surface layer, and the essence is that the 2s and 2p orbitals of O overlap and hybridize with the 6p and 6d orbitals of Pu. H atoms mainly form O–H bonds with O atoms and hardly interact with Pu atoms on the surface layer.
Highlights
The surface corrosion of plutonium in air is mainly the result of the interaction with O2 and H2 O in air
The naming of stable adsorption configuration is based on the adsorption positions of δ-Pu (100) surface occupied by O2 atoms and O3 atoms, respectively, after dissociation (B stands for bridge position, H stands for heart position and T stands for top position), the relative position between the connecting line of O2 and
(100) surface occupied by H2 O molecule (B stands for bridge position, H stands for heart position and T stands for top position), the relative position of the H2 O molecule plane and δ-Pu (100) surface (S stands for tilt, P for parallel and V for vertical), the total number of bonds between all H atoms and neighboring Pu atoms on the δ-Pu (100) surface and the total number of bonds between all O atoms and the δ-Pu (100) surface
Summary
The surface corrosion of plutonium in air is mainly the result of the interaction with O2 and H2 O in air. Plutonium plays a key role in the fields of national defense and energy. The results show that the plutonium hydride PuHx is produced by the interaction between H2 O and O2 in humid air and the surface of plutonium. The adsorption behavior of H2 O and O2 molecules on the surface of plutonium is the first step of the interaction. It is of great importance to study the single adsorption and co-adsorption behavior of H2 O and O2 molecules on the surface of plutonium for understanding the corrosion mechanism of plutonium in air
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