Density functional study of H 2 molecule and H atom adsorption on α ‐U(001) surface

Density functional theory method has been employed to investigate the adsorption of H 2 molecule and H atom on α ‐U(001) surface. There exist four initial sites [top (A), triangle‐center (B), long‐bridge (C), and short‐bridge (D)] for H 2 and H atom adsorptions on α ‐U(001) surface. The E ads (adsorption energy) values on the top sites of H 2 ‐U(001) configurations are around −0.666 eV, and H 2 molecule has been elongated but not broken into H atoms. For the other three sites, the E ads values are around −1.521 eV. The long‐bridge site is the most reactive site for H 2 decomposing. For the H‐U(001) configurations, the E ads are around −2.904 eV. Top site and short‐bridge site are the most reactive sites for the H atom react on the α ‐U(001) surface. Our work reveals that the different reactive sites play discrepant effects on hydrogenation process. Geometric deformations, diffusion paths, and partial density of states of H 2 ‐U(001) and H‐U(001) configurations have also been analyzed. Copyright © 2016 John Wiley & Sons, Ltd.