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

• Published in: Catalysis letters Vol. 144; no. 3; pp. 380 - 388
• Main Authors: Tripković, Vladimir, Cerri, Isotta, Bligaard, Thomas, Rossmeisl, Jan
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.03.2014; Springer; Springer Nature B.V
• Subjects: Analysis; Catalysis; Chemistry; Chemistry and Materials Science; Colloidal state and disperse state; Density functional theory; Equilibrium; Exact sciences and technology; First principles; General and physical chemistry; Industrial Chemistry/Chemical Engineering; Modelling; Nanoparticles; Organometallic Chemistry; Oxygen reduction reactions; Particle shape; Physical and chemical studies. Granulometry. Electrokinetic phenomena; Physical Chemistry; Platinum; Tetrahedra; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Density functional theory; Particle size effect; Oxygen reduction reaction; Morphology; Platinum nanoparticle; Particle size; Oxygen; Nanoparticle; Transition metal; Chemical reduction; Heterogeneous catalysis; Platinum; Size effect; Density functional method; Particle shape
• ISSN: 1011-372X; 1572-879X
• DOI: 10.1007/s10562-013-1188-y

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 ~3 nm diameter are found to possess the highest activity. Graphical Abstract The influence of particle size and shape on the activity of platinum nanoparticles for oxygen reduction reaction has been assessed by means of modelling using the surface free energies of low-indexed platinum facets at 0.9 V. The input data for modelling are obtained from density functional theory calculations.