铂纳米颗粒生长和表面结构的理论预测  

Theoretical prediction of the growth and surface structure of platinum nanoparticles

作　　者：陈熙[1] 林正喆[1] 殷聪[2] 汤浩[2] 胡蕴成[2] 宁西京[1] 

机构地区：[1]复旦大学现代物理研究所,教育部应用离子束物理重点实验室,上海200433 [2]中国东方电气集团中央研究院,新能源与发电技术研究所,成都611731

出　　处：《物理学报》2012年第7期382-387,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:51071048);上海市重点学科建设项目(批准号:B107)资助的课题~~

摘　　要：本文应用最近所建立的凝结势模型[2009物理学报58 3293;2009 J.Chem.Phys.130 164711]来确定铂纳米颗粒的表面结构,利用分子动力学模拟验证了该模型的可靠性.基于该模型所进行的第一性原理计算表明,各种形状的铂颗粒表面都以fcc的(111)面为主(约80%),(100)面形成的概率约10%,该结果与已有实验观测相符合.由于凝结势计算简单,该模型应是一种从理论上确定纳米颗粒表面结构的简便方法.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.

关 键 词：燃料电池 铂纳米粒子 晶粒生长 分子动力学 

分 类 号：TB383.1[一般工业技术—材料科学与工程] TM911.4[电气工程—电力电子与电力传动]