Based on the first principles density functional theory,the equilibrium geometric structure and surface electronic properties of Cl and H2O co-adsorption on the Fe(100) surface are investigated.The results indicate that the optimal adsorption site for Cl and H2O co-adsorption on the Fe(100) surface is the location of Cl at the bridge site and H2O at the top site.Compared with the Fe(100)/H2O adsorption system,remarkable changes in geometric structure and electronic properties occur,owing to the presence of Cl in the Fe(100)/(H2O+Cl) adsorption system.The analysis of equilibrium geometric structure and surface electronic properties shows that the presence of Cl in the Fe(100)/(H2O+Cl) adsorption system unstablizes the Fe surface,making it easy to lose electrons.
