Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces

Oxygen and water are the most reactive gases of ambient air. The adsorption both molecules on transition metal surfaces have been studied extensively, but mostly separately. However, oxygen usually co-exist, therefore realistic systems need to take into consideration simultaneously. As these reactions so common, state-of-the-art results beneficial as they capture large trends accurately possible. A comprehensive study co-adsorption dissociation Ag(111)-, Au(111)-, Pd(111)-, Pt(111)-, Rh(111)- Ni(111)-surfaces performed using density functional theory. We present a very strong general trend, where dissociated systematically lowers activation energy surfaces. This makes rate-determining step reaction. effect is caused by additional pathway that enables for molecule.