%0 Journal Article
%T Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface
%A Wei Zhao
%A JiaDao Wang
%A FengBin Liu
%A DaRong Chen
%J Chinese Science Bulletin
%@ 1861-9541
%D 2009
%I 
%R 10.1007/s11434-009-0199-y
%X 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.
%K density functional theory
%K Fe (100) surface
%K H2O
%K Cl
%K molecular adsorption
%U http://link.springer.com/article/10.1007/s11434-009-0199-y