Open AccessTheoretical prediction of the growth and surface structure of platinum nanoparticles
Author(s) -
Xi Chen,
Lin Zheng-Zhe,
Cong Yin,
Hao Tang,
HU Yun-cheng,
Xi-Jing Ning
Publication year - 2012
Publication title -
wuli xuebao
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.