First-principles study of boron, carbon and nitrogen adsorption on WC(1 0 0) surface

The adsorption of boron (B), carbon (C) and nitrogen (N) atoms on WC(1 0 0) surface is studied using first-principles density-functional theory (DFT). The corresponding adsorption structure, adsorption energy, density of states (DOS) and Mulliken population are calculated. The results show that B, C and N atoms can form chemical adsorptions at four kinds of high symmetry adsorption sites on WC(1 0 0) surface, with the most stable adsorption occurring at hollow site (HC). The chemical adsorption is mainly a result of the hybridization between the B, C and N atoms’ 2p, 2s orbits and the surface W atoms’ 5d orbit. In the adsorption process, a portion of the outer electrons of the surface W atoms transfer to B, C and N adatoms and redistribute. At the same adsorption site on the WC(1 0 0) surface, the adsorption of N atom is the strongest, and that of B atom the weakest.