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	Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface
	Zhao Wei ; Wang JiaDao ; Liu FengBin ; Chen DaRong
	2010-10-12 ; 2010-10-12
关键词	density functional theory Fe (100) surface H2O Cl molecular adsorption AG(111) SURFACE METAL-SURFACES WATER ADSORPTION CHLORINE 1ST-PRINCIPLES HYDROGEN DISSOCIATION SIMULATIONS OVERLAYER Multidisciplinary Sciences
中文摘要	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.
语种	英语 ; 英语
出版者	SCIENCE PRESS ; BEIJING ; 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/80305]
专题	清华大学
推荐引用方式 GB/T 7714	Zhao Wei,Wang JiaDao,Liu FengBin,et al. Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface[J],2010, 2010.
APA	Zhao Wei,Wang JiaDao,Liu FengBin,&Chen DaRong.(2010).Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface..
MLA	Zhao Wei,et al."Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface".(2010).

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