A density functional study of atomic oxygen and water molecule adsorption on Ni(1Â 1Â 1) and chromium-substituted Ni(1Â 1Â 1) surfaces

► The adsorption energy of two chromium atom substituted Ni-Cr surface is found to be the strongest for chemisorption among all of the cases studied here. ► Oxygen atoms prefer to bond with Cr rather than Ni atoms. ► The hybridization occurring between the metal d orbital and the oxygen p orbital; the bonding is mainly ionic, and water bonds weakly in both cases.