The initial stage of OH adsorption on Ni(111)

被引：9

作者：

Juarez, Fernanda ^{[1
]}

Salmazo, Debora ^{[1
,4
]}

Savinova, Elena R. ^{[4
]}

Quaino, Paola ^{[3
]}

Belletti, Gustavo ^{[3
]}

Santos, Elizabeth ^{[1
,2
]}

Schmickler, Wolfgang ^{[1
]}

机构：

[1] Ulm Univ, Inst Theoret Chem, D-89069 Ulm, Germany

[2] Univ Nacl Cordoba, IFEG, CONICET, FAMAF, Cordoba, Argentina

[3] Univ Nacl Litoral, Inst Quim Aplicada Litoral, CONICET, FIQ, Santa Fe, Argentina

[4] Univ Strasbourg, Inst Chim & Proc Energie Environm & Sante, ECPM, Strasbourg, France

来源：

JOURNAL OF ELECTROANALYTICAL CHEMISTRY | 2019年 / 832卷

关键词：

OH adsorption; Molecular dynamics; Free energy surface; Adsorbate solvation; DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS; WORK FUNCTION; OXIDATION; SURFACE; NICKEL; WATER; REDUCTION; DISSOCIATION; HYDROXIDES;

D O I：

10.1016/j.jelechem.2018.10.047

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

The adsorption of OH on Ni(111) has been investigated by a combination of density functional theory and classical molecular dynamics. At low coverage, the adsorption is strong, the adsorbate carries almost unit negative charge, and interacts strongly with water. Because of their high charges, adsorbed OH species repel each other, and adsorption becomes less favorable with increasing coverage. Adsorption on Ni(111) is contrasted with that on Pt(111).

引用

页码：137 / 141

页数：5

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