Effect of alloying elements on hydrogen absorption properties of palladium-based solid solution alloys

摘要: Abstract The hydrogen absorption energy and the density of states (DOS) are calculated based on functional theory to study effect alloying elements properties Pd-M solid solution alloys (M = Rh, Pd, Ag, Ir, Pt, Au). H shows a dependence identity trend indicates correlation with experimental result. calculation results suggest that local environment surrounding atoms strongly affects energy. That is, first nearest-neighbors atom determine stability system this implies capacity entire attributes atomic-scale configurations. DOS provides good explanation these observations. Hybridization between nearest-neighbor metals evidence contribution environment. Furthermore, elemental for each alloy is explained by near Fermi energy, which found influence absorption.