电化学2013，Vol.19Issue(1)：1-5,5.
Pt基合金氧还原催化剂设计的密度泛函理论计算研究
A DFT Calculation Screening of Pt-Based Bimetallic Catalysts for Oxygen Reduction
摘要
Abstract
Developing Pt-lean catalysts for oxygen reduction reaction (ORR) is the key for the large-scale application of the proton exchange membrane fuel cell (PEMFC). In this paper, we have proposed a multiple-descriptor strategy for screening efficient and durable ORR alloy catalysts of low Pt content. We demonstrate that an ideal Pt-based bimetallic alloy catalyst for ORR should possess simultaneously negative alloy formation energy, negative surface segregation energy of Pt and a lower oxygen binding ability than pure Pt. By performing detailed DFT calculations on the thermodynamics, surface chemical and electronic properties of various Pt-M alloys (M refers to non-precious transition metals in the periodic table), Pt-V,Pt-Fe,Pt-Co,Pt-Ni,Pt-Cu,Pt-Zn, Pt-Mo, Pt-W alloys are predicted to have improved catalytic activity and durability for ORR, most of which have indeed been reported to have excellent ORR catalytic performance in the literature. It is suggested that the ORR performance of Pt-Zn and Pt-Mo systems deserve detailed theoretical and experimental investigations.关键词
密度泛函理论计算/催化剂设计/Pt基合金/氧还原反应(ORR)Key words
density functional theory calculations/ catalyst design/ Pt-based bimetallic alloys/ oxygen reduction reaction(ORR)分类
化学化工引用本文复制引用
欧利辉,陈胜利..Pt基合金氧还原催化剂设计的密度泛函理论计算研究[J].电化学,2013,19(1):1-5,5.基金项目
国家自然科学基金(No.20973131)和国家863项目(No.2012AA110601)资助 （No.20973131）
