标题:Ionic Adsorbate Structures on Metal Electrodes Calculated from First-Principles
作者:Lin, Xiaohang; Gossenberger, Florian; Gross, Axel
作者机构:[Lin, Xiaohang; Gossenberger, Florian; Gross, Axel] Univ Ulm, Inst Theoret Chem, D-89069 Ulm, Germany.; [Lin, Xiaohang] Shandong Univ, Sch Mat Sci & 更多
通讯作者:Groß, Axel
通讯作者地址:[Gross, A]Univ Ulm, Inst Theoret Chem, D-89069 Ulm, Germany.
来源:INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
出版年:2016
卷:55
期:42
页码:11107-11113
DOI:10.1021/acs.iecr.6b03087
摘要:The equilibrium coverage of metal electrodes in contact with an electrolyte has been addressed by periodic quantum-chemical calculations based on density functional theory. The electrolyte has been treated in a grand-canonical approach using the concept of the computational hydrogen electrode. After briefly reviewing the theory and illustrating it using the coadsorption of bromide and hydrogen as an example, the interaction of nitrate with a Pb(111) electrode is addressed. A spontaneous reconstruction of the uppermost Pb layer is observed leading to the formation of a salt-like layer.
收录类别:EI;SCOPUS;SCIE
WOS核心被引频次:3
Scopus被引频次:3
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84993993190&doi=10.1021%2facs.iecr.6b03087&partnerID=40&md5=2ea8a68d068196d0205c98fe8f4bc28f
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