Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface

被引：10
|
作者：
Zhao Wei [1 ]
Wang JiaDao [1 ]
Liu FengBin [1 ]
Chen DaRong [1 ]
机构：
[1] Tsinghua Univ, State Key Lab Tribol, Beijing 100084, Peoples R China
来源：
CHINESE SCIENCE BULLETIN | 2009年 / 54卷 / 08期
基金：
中国国家自然科学基金;
关键词：
density functional theory; Fe (100) surface; H2O; Cl; molecular adsorption; WATER; ADSORPTION; CHLORINE; 1ST-PRINCIPLES; HYDROGEN; DISSOCIATION; SIMULATIONS; OVERLAYER; DYNAMICS; OXYGEN;
D O I：
10.1007/s11434-009-0199-y
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
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.
引用
收藏
页码：1295 / 1301
页数：7
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