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

Abstract

The adsorption of boron (B), carbon (C) and nitrogen (N) atoms on WC(100) 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(100) 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(100) surface, the adsorption of N atom is the strongest, and that of B atom the weakest.