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Trends and Regularities for Halogen Adsorption on Various Metal Surfaces
Zhu, Quanxi; Wang, Shao-qing
Corresponding AuthorZhu, Quanxi(qxzhu11s@imr.ac.cn)
2016
Source PublicationJOURNAL OF THE ELECTROCHEMICAL SOCIETY
ISSN0013-4651
Volume163Issue:9Pages:H796-H808
AbstractWork 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.
Funding OrganizationNational 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
DOI10.1149/2.0821609jes
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaElectrochemistry ; Materials Science
WOS SubjectElectrochemistry ; Materials Science, Coatings & Films
WOS IDWOS:000388988100120
PublisherELECTROCHEMICAL SOC INC
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/123215
Collection中国科学院金属研究所
Corresponding AuthorZhu, Quanxi
AffiliationChinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
Recommended Citation
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.
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