The co-adsorption behaviors of SO2 and H2 O on face-centered cubic Cu（100） ideal surface were studied using the GGA-r PBE method of density functional theory（DFT） with slab models. The optimized structures of single H2 O and SO2 on Cu（100） surface were calculated at the coverage of 0.25 ML（molecular layer） and 0.5 ML. The results show that there was no obvious chemical adsorption of them on Cu（100） surface. The adsorbed structures, adsorption energy and electronic properties including difference charge density, valence charge density, Bader charge analysis and partial density of states（PDOS） of co-adsorbed structures of H2 O and SO2 were investigated to illustrate the interaction between adsorbates and surface. H2 O and SO2 can adsorb on surface of Cu atoms chemically via molecule form at the coverage of 0.25 ML, while H2 O dissociated into OH adsorbed on surface and H bonded with SO2 which keeps away from surface at the coverage of 0.5 ML.
