Abstract
The adsorption properties of iron group metal atoms (Fe, Co, Ni) on different sites of both W-terminated and C-terminated α-WC(0001) surface have been systematically investigated using a first-principles calculations based on density functional theory. In particular, we study the structure properties, adsorption energy, and density of states (DOS) of these atoms adsorbed at different sites on the α-WC(0001) surface. The calculated results indicate that the iron group metal atoms in this work prefer adsorbed at hcp site on W-terminated α-WC(0001) surface, fcc site on C-terminated α-WC(0001) surface. Combined with analysis of adsorption energy and DOS, we conclude that the W-terminated α-WC(0001) surface with the adsorption of Fe is the most active system.
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