Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
