Theoretical trends in particle size effects for the oxygen reduction reaction

被引：178

作者：

Greeley, J. ^{[1
]}

Rossmeisl, J.

Hellman, A.

Norskov, J. K.

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, NanoDTU, DK-2800 Lyngby, Denmark

[2] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 2007年 / 221卷 / 9-10期

关键词：

density functional theory; oxygen reduction reaction; structure sensitivity; nanoparticles; size effect;

D O I：

10.1524/zpch.2007.221.9-10.1209

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：

A simple, first principles-based model of the oxygen reduction reaction (ORR) is used to determine ORR kinetics on the (I 11), (100), and (211) facets of eleven transition metals (Au, Ag, Pt, Pd, It, Cu, Rh, Ni, Ru, Co, Fe). For most metals, the unreconstructed (100) facets are found to have an activity comparable to, or slightly higher than, the (I 11) facets. In contrast, (211) steps are found to be significantly less active than the terraces, with the exception of the most noble metals. These results are combined with simple models of the geometries of catalytic nanoparticles to estimate the average ORR activity of Pt and An nanoparticles of various sizes. On Pt, a modest decrease in the activity with decreasing particle size is predicted, while for Au, the opposite trend is found.

引用

页码：1209 / 1220

页数：12

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