Structures and energetics of H_2O adsorption on the Fe_3O_4(111) surface
H2O在Fe3O4 (111)表面吸附的结构及热力学研究

Water adsorption on the Fetet1-terminated and Feoct2-terminated surfaces of Fe3O4(111) has been calculated at the level of density functional theory(GGA/PBE).On the Fetet1-terminated surface at 1/5 monolayer(ML),the molecular adsorption mode with a hydrogen bond and the heterolytically dissociative mode show the highest stability,whereas the hydronium-ion-like structure OH3+-OH becomes possible at 2/5 ML,followed by the hydrogen-bonded water aggregate.These results agree well with the available experimental...