Dissociation and reconstruction of O2 on Al (1Â 1Â 1) studied by First-principles

► All the possible adsorption sites of oxygen molecule were considered by First-principles. ► The information was obtained about the dissociation of oxygen molecule. ► The information was obtained about Al (1 1 1) surface reconstruction. ► We discussed the correlation of surface reconstruction, adsorption site, adsorption energy and oxygen coverage in detail.