Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation

被引：11

作者：

Juarez, Fernanda ^{[1
]}

Salmazo, Debora ^{[1
,2
]}

Quaino, Paola ^{[3
]}

Schmickler, Wolfgang ^{[1
]}

机构：

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

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

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

来源：

ELECTROCATALYSIS | 2019年 / 10卷 / 05期

关键词：

Water formation; Bifunctional mechanism; Bimetallic surfaces; Potential energy surfaces; ELECTROCATALYSIS; NANOPARTICLES; DESCRIPTORS; ADSORPTION; POINTS; DFT; NI; OH;

D O I：

10.1007/s12678-019-00546-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Water formation according to H-ad + OHad -> H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction.

引用

页码：584 / 590

页数：7

共 29 条

[1] Electrocatalysis of the hydrogen oxidation reaction on carbon-supported bimetallic NiCu particles prepared by an improved wet chemical synthesis [J].