Density Function Theoretical Investigation on the Ni3PP Structure and the Hydrogen Adsorption Property of the Ni2P(0001) Surface

The electronic and structural properties of a phosphorus-terminated structure of Ni2P(0001) surface (Ni3PP) are investigated by density functional theory (DFT) calculations. Phosphorus adsorption largely stabilizes the Ni2P(0001) surface by creating Ni-P bonds on the Ni trimer. Atomic hydrogen can adsorb on the topmost P site although its adsorption energy is much lower than its adsorption energy on the Ni trimer site of the Ni3P2 surface. Our results suggest that the Ni trimer is the key factor for high catalytic activity.