Adsorption and dissociation of H2O on Al(111) surface by density functional theory calculation

•O2 on Al(111) surface can spontaneously dissociate, but H2O can not.•H2O, OH and H on top sites are favorable on Al(111) surface.•O on the hollow (fcc) site is preferred.•O which plays a key role in the dissociate reaction of H2O. Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H2O on a clean and a pre-adsorbed O atom Al(111) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H2O, OH and H on top sites are favorable on the Al(111) surface, while that of O on the hollow (fcc) site is preferred. The results show that the hydrogen atom dissociating from H2O needs a 248.32kJ/mol of energy on clean Al(111) surface, while the dissociating energy decreases to 128.53kJ/mol with the aid of the O absorption. On the other hand, these phenomena indicate that the dehydrogenated reaction energy barrier of the pre-adsorbed O on metal surface is lower than that of on a clean one, because O can promote the dehydrogenation of H2O.