%0 Journal Article
%T Theoretical prediction of the growth and surface structure of platinum nanoparticles<br>铂纳米颗粒生长和表面结构的理论预测
%A Chen Xi
%A Lin Zheng-Zhe
%A Yin Cong
%A Tang Hao
%A Hu Yun-Cheng
%A Ning Xi-Jing
%A <br>陈熙
%A 林正喆
%A 殷聪
%A 汤浩
%A 胡蕴成
%A 宁西京
%J 物理学报
%D 2012
%I 
%X 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.
%K fuel cells
%K platinum particles
%K crystal growth
%K molecular dynamics<br>燃料电池
%K 铂纳米粒子
%K 晶粒生长
%K 分子动力学
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=78F360FC29C47911F630C9B4161B3F8C&yid=99E9153A83D4CB11&vid=1D0FA33DA02ABACD&iid=DF92D298D3FF1E6E&sid=41D025313C6CFD05&eid=38CF9A6338EC52D3&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=23