Dynamical LEED analysis of Ni2P (0 0 0 1)-1 × 1: Evidence for P-covered surface structure

► Nickel phosphide (Ni2P) is a high performance HDS catalyst. ► Investigation of surface structure of Ni2P (0 0 0 1)-1 × 1 using dynamical LEED analysis. ► Surface structure for Ni2P (0 0 0 1)-1 × 1 is a P-covered Ni3P2 structure (Ni3P_P structure). ► The formation of the Ni3P_P surface involves the minimization of the dangling bonds.