The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study

被引：65

作者：

Tripkovic, Vladimir ^{[1
]}

Cerri, Isotta ^{[2
]}

Bligaard, Thomas ^{[1
,3
]}

Rossmeisl, Jan ^{[1
,4
]}

机构：

[1] Tech Univ Denmark, Computat Mat Design ApS Fysikvej, DK-2800 Lyngby, Denmark

[2] Toyota Motor Europe, B-1930 Zaventem, Belgium

[3] SUNCAT, Ctr Interface Sci & Catalysis, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA

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

来源：

CATALYSIS LETTERS | 2014年 / 144卷 / 03期

关键词：

Oxygen reduction reaction; Platinum nanoparticle; Particle size effect; Morphology; Density functional theory; HIGH-SURFACE-AREA; CRYSTALLITE SIZE; ALLOY NANOPARTICLES; CATALYTIC-ACTIVITY; ELECTROCATALYSIS; KINETICS; DESIGN; ELECTROREDUCTION; ADSORPTION; TRENDS;

D O I：

10.1007/s10562-013-1188-y

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：

We present first principle investigation of the influence of platinum nanoparticle shape and size on the oxygen reduction reaction activity. We compare the activities of nanoparticles with specific shapes (tetrahedron, octahedron, cube and truncated octahedron) with that of equilibrium particle shape at 0.9 V. Furthermore, the influence of support is assessed by looking at the particles with and without support interactions. The equilibrium shape is determined by calculating the changes in surface energies with potential for low-index platinum facets; (111), (100) and (110). This has been done by explicitly taking the coverage of oxygenated species into account. A kinetic model derived from counting the number of sites shows that the theoretical activity obtained for equilibrium particle fits well with experimental data. Particles with similar to 3 nm diameter are found to possess the highest activity.

引用

页码：380 / 388

页数：9

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