First Principles Study on the Adsorption of Hydrogen Atoms on the Surface of Plutonium-Aluminum Systems

Abstract

Three doping models with different aluminum atomic contents on the δ-Pu surface are established. The surface energy of the doping model and the electronic structure at the Fermi level is calculated. After finding out the stable structure, the adsorption behavior of the H atoms at three different positions is simulated. It is concluded that the surface energy of the doping model obtained by substituting two Al for plutonium (100) is the lowest (0.041 eV), and the structure is the most stable. In the H adsorption, the heart site has the largest adsorption energy (4.659 eV), which is the most stable adsorption. In the work function analysis, the Pu-Al system, after adsorbing an H atom, less likely to lose electrons, thus slowing down further chemical corrosion. In the doping model, the 5f and 6d electrons of the plutonium and the 3d electrons of the aluminum have strong interactions to form a stable structure.