First Principles Study of Water Monomer Adsorption on Charged Fe(110) Surface

In order to clarify the binding site and orientation of H2O monomer on Fe(110) surfaces with different charges, the potential dependent adsorption of water monomer over charged Fe(110) surface has been studied using first principles method. The results indicate that H2O molecular prefers to special orientation on the surface with different charges. In addition, the internal structure of H2O molecule deforms deeply due to different adsorption effect. The adsorption process is an exothermic and endothermic process for the surface with positive and negative charges, respectively. The covalence function is the dominant interaction in this adsorption system.