Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and (311) Stepped Surface

The 5‐parameter Morse potential (5‐MP for short) of the interaction system between an oxygen atom and palladium surface clusters was constructed. The adsorption and diffusion of an oxygen atom on low index surfaces Pd (100). Pd (111). Pd (110) and Pd (311) stepped surface were investigated in detail with 5‐MP. It is found that fcc and hcp sites on the (111) surface and (111) microfacets are equivalent. The calculation results show that O atom adsorbs in the three‐fold hollow site, and the long‐bridge site is a stable site both in regular Pd (110) surface and in the (1×2) missing‐row reconstruction structure. Moreover, in the study of O‐Pd (311) surface system, We conclude that there are two stable adsorption states (four‐fold site: H4, three‐fold site: Hn) on O‐Pd (311) surface and the three‐fold site (Hf) is the metastable adsorption. At low coverage oxygen atom favors the four‐fold hollow site (H4).