Evidence from first principles calculations for a bent CO2 intermediate in the oxidation of carbon monoxide on the Cu (110) surface

The first principles plane wave density-functional theory calculations were carried out to study the adsorption of CO molecule on a clean and unreconstructed Cu(110) surface at 1/12 monolayer coverage and to investigate the subsequent oxidation by preadsorbed oxygen atoms. The energy barrier was calculated by generating a series of intermediate atomisic configurations between an initial and final state on both sides of the barrier using nudge elastic band (NBE) method. It was shown that for a sparely oxidized surface with O atoms adsorbed in hollow sites, the coadsorption energy was slightly negative for only two CO sites. The potential reaction channels for the surface oxidation of CO were explored by using NBE method.