High coverage water adsorption on the CuO(111) surface

作者:Yu, Xiaohu*; Zhang, Xuemei; Wang, Hongtao*; Feng, Gang
来源:Applied Surface Science, 2017, 425: 803-810.


Water adsorption on the CuO(111) surface at different coverage has been systematically studied by spin-polarized density functional theory calculations (GGA+U) and atomic thermodynamics. Both molecular and dissociative adsorptions are studied. It is found that H2O molecule can chirally adsorb on CuO(111) surface which maybe play an important role in catalysis field. Molecular H2O adsorption is preferred for one H2O molecule, while mixed molecular and dissociative coadsorption is preferred on CuO(111) surface for two, three and four H2O molecules. Molecular and dissociative H2O adsorption can coexist at high temperature by using Boltzmann statistics. The phase diagram shows that only three surface configurations are stable thermodynamically: clean CuO(111) surface, two H2O and four H2O adsorption. The surface uncoordinated copper and oxygen atoms, and hydrogen bonding contribute to the adsorption energies. H2O adsorption mechanism has been analyzed by projected density of states (PDOS).