The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

被引：504

作者：

Tripkovic, Vladimir ^{[1
]}

Skulason, Egill ^{[1
]}

Siahrostami, Samira ^{[1
,2
]}

Norskov, Jens K. ^{[1
]}

Rossmeisl, Jan ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, CAMD, DK-2800 Lyngby, Denmark

[2] Shiraz Univ, Coll Sci, Dept Chem, Shiraz 71454, Iran

来源：

ELECTROCHIMICA ACTA | 2010年 / 55卷 / 27期

关键词：

Oxygen reduction reaction; Pt; DFT; Reaction mechanism; SINGLE-CRYSTAL SURFACES; WATER; PLATINUM; ELECTROLYSIS; DIAGRAMS; ALLOY; PHASE;

D O I：

10.1016/j.electacta.2010.02.056

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations We find that at low overpotentials the surface is covered with a half dissociated water layer We estimate the barrier for proton transfer to this surface and the barrier for proton transport parallel to the surface within the half dissociated water network We find both barriers to be small The only potentially dependent step is the proton transfer from water to the half dissociated water layer We find that ORR proceeds via four direct e(-) reductions without significant peroxide formation We show that the oxygen-oxygen bond breaking is dependent on the local surface environment The minimum energy pathway is constructed and we confirm that OH removal from the surface determines the overpotential (C) 2010 Elsevier Ltd All rights reserved

引用

页码：7975 / 7981

页数：7

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