Trends and Regularities for Halogen Adsorption on Various Metal Surfaces

doi:10.1149/2.0821609jes

IMR OpenIR

	Trends and Regularities for Halogen Adsorption on Various Metal Surfaces
	Zhu, Quanxi; Wang, Shao-qing
通讯作者	Zhu, Quanxi(qxzhu11s@imr.ac.cn)
	2016
发表期刊	JOURNAL OF THE ELECTROCHEMICAL SOCIETY
ISSN	0013-4651
卷号	163 期号:9 页码:H796-H808
摘要	Work function changes induced by adsorbates play an important role in electrochemistry, where specially adsorbed ions directly influence the electrode potential through this parameter. Systematic density functional theory calculations were performed for fluorine, chlorine, bromine, and iodine adsorption on 29 close-packed metal surfaces. Through a large number of calculations, it was shown that similar geometry adsorption sites have very good linear relationships in terms of adsorption energies, the vertical distances between halogen atoms and the metal surfaces, the Bader net charges of the adsorbates, and the induced work function changes. Additionally, there is a linear relationship between bromine and chlorine for these surface properties. The fact that nearly half of the cases we investigated exhibit the work function decrease behavior indicates its generality in halogens adsorption situations. (C) 2016 The Electrochemical Society. All rights reserved.
资助者	National Key Basic Research Program of China (973) ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
DOI	10.1149/2.0821609jes
收录类别	SCI
语种	英语
资助项目	National Key Basic Research Program of China (973)[2011CB606403] ; National Natural Science Foundation of China[51471164] ; Chinese Academy of Sciences[INFO-115-B01] ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
WOS研究方向	Electrochemistry ; Materials Science
WOS类目	Electrochemistry ; Materials Science, Coatings & Films
WOS记录号	WOS:000388988100120
出版者	ELECTROCHEMICAL SOC INC
引用统计	被引频次：24[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/123215
专题	中国科学院金属研究所
通讯作者	Zhu, Quanxi
作者单位	Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Quanxi,Wang, Shao-qing. Trends and Regularities for Halogen Adsorption on Various Metal Surfaces[J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY,2016,163(9):H796-H808.
APA	Zhu, Quanxi,&Wang, Shao-qing.(2016).Trends and Regularities for Halogen Adsorption on Various Metal Surfaces.JOURNAL OF THE ELECTROCHEMICAL SOCIETY,163(9),H796-H808.
MLA	Zhu, Quanxi,et al."Trends and Regularities for Halogen Adsorption on Various Metal Surfaces".JOURNAL OF THE ELECTROCHEMICAL SOCIETY 163.9(2016):H796-H808.