Theoretical prediction of the growth and surface structure of platinum nanoparticles | Zendy

Chen Xi | Zendy; Lin Zheng-Zhe | Zendy; Cong Yin | Zendy; Hao Tang | Zendy; HU Yun-cheng | Zendy; Ning Xi-Jing | Zendy

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Theoretical prediction of the growth and surface structure of platinum nanoparticles

Author(s) -

Chen Xi,

Lin Zheng-Zhe,

Cong Yin,

Hao Tang,

HU Yun-cheng,

Ning Xi-Jing

Publication year - 2012

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.61.076801

Subject(s) - platinum , materials science , platinum nanoparticles , nanoparticle , condensation , surface (topology) , surface structure , chemical physics , molecular dynamics , nanotechnology , catalysis , computational chemistry , thermodynamics , molecular physics , physics , chemistry , mathematics , biochemistry , geometry

The surface structure of platinum nanoparticle in a fuel cell is the key factor to determine the catalytic efficiency. In this paper, we apply our recently established condensation potential model [2009 Acta. Phys. Sin. 58 3293; 2009 J. Chem. Phys. 130 164711] to predict the surface structure of platinum nanoparticle, and the reliability of the model is verified by molecular dynamics simulations. By first-principles calculations based on this model, we show that for various shapes of platinum particles the surfaces are mainly composed of fcc (111) facets (about 80%), and the ratio of (100) faces is about 10%. The results are consistent with existing experimental observations. Owing to the simplicity of the calculations, this condensation potential model is widely used to predict the surface structure of common nanoparticles.

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