过渡金属碳化物负载的高性能纳米电极催化剂第一性原理研究  

Supported high-performance electrode nanocatalysts on transition metal carbides:a first-principles study

作　　者：杨宗献[1] 刘宁 毛建军 张喜林 Yang Zongxian;Liu Ning;Mao Jianjun;Zhang Xilin(School of Physics,Henan Normal University,Xinxiang 453007,China;Department of Mechanical Engineering,The University of Hong Kong,Hong Kong 999077,China)

机构地区：[1]河南师范大学物理学院,河南新乡453007 [2]香港大学机械工程系,香港999077

出　　处：《河南师范大学学报（自然科学版）》2020年第2期41-51,F0002,共12页Journal of Henan Normal University(Natural Science Edition)

基　　金：国家自然科学基金(11874141,U1804130,11904084,11474086);河南省高等学校学科创新引智基地(CXJD2019005).

摘　　要：质子交换膜燃料电池因其环境友好,能量转换效率高,便携等优点受到研究者们的广泛关注.其传统的催化剂为Pt/C(Pt负载在炭黑上),但是Pt/C催化剂存在的Pt价格昂贵且易CO中毒、炭黑易腐蚀等问题,限制了质子交换膜燃料电池的广泛应用.亟待寻求廉价、高效、稳定的新型电极催化剂.运用基于密度泛函理论的第一性原理计算方法,从原子、电子层面对过渡金属碳化物负载的纳米金属体系进行了对比研究,设计和筛选出了催化活性好、稳定性高的纳米复合催化剂,为新型电极催化剂的优化设计提供了理论指导.The proton exchange membrane fuel cells(PEMFCs)have attracted much attention due to the merits of environmental friendliness,high energy conversion efficiency and portability.However,the traditional catalysts of Pt supported on C(Pt/C)used in PEMFCs limit the applications because of the high cost and CO poisoning of Pt and the corrosion of carbon.It is expected to develop a new type of electrode catalysts with low cost,high efficiency and stability.In the work,the first-principles methods based on the density functional theory are adopted to perform the comparative study on the nanometal systems supported on transition metal carbides at the atomic and electronic level.The nanocomposite catalysts with good catalytic activity and high stability have been designed and screened,which would provide a theoretical guidance for the optimal design of electrode catalysts.

关 键 词：质子交换膜燃料电池 电极催化剂 过渡金属碳化物 第一性原理 

分 类 号：O469[理学—凝聚态物理]