Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface |
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Authors: | Wei Zhao JiaDao Wang FengBin Liu DaRong Chen |
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Institution: | (1) State Key Laboratory of Tribology, Tsinghua University, Beijing, 100084, China |
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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.
Supported by the National Natural Science Foundation of China (Grant Nos. 50675112, 50721004) and Research Fund for the Doctoral
Program of Higher Education (Grant No. 20070003103) |
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Keywords: | density functional theory Fe (100) surface H2O Cl molecular adsorption |
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