Mechanistic insight into methanol electro‐oxidation catalyzed by PtCu alloy

作     者：Wei Zhang Guang‐Jie Xia Yang‐Gang Wang 张伟;夏广杰;王阳刚

作者机构：Department of Chemistry and Guangdong Provincial Key Laboratory of Catalytic ChemistrySouthern University of Science and TechnologyShenzhen 518055GuangdongChina College of Electrical EngineeringZhejiang University of Water Resources and Electronic PowerHangzhou 310018ZhejiangChina 

基　　金：国家自然科学基金(22022504,22003022) 广东省“珠江人才计划”(2019QN01L353) 广东省教育厅“创新强校工程”(2020KTSCX122) 广东省催化化学重点实验室(2020B121201002) 

出 版 物：《Chinese Journal of Catalysis》 (催化学报（英文）)

年 卷 期：2022年第43卷第1期

页      码：167-176页

摘      要：In this work,we have performed density functional theory(DFT)calculations to investigate the methanol electro‐oxidation reaction(MOR)catalyzed by the Pt,PtCu alloy and *** complex reaction networks,including the intermediate dehydrogenation,water dissociation and anti‐poison reaction steps,are systematically investigated to explore the *** the standard condition of pH=0 and zero potential,for Cu,most dehydrogenation steps along the favorable pathway are endergonic,making it less active in *** the Pt and PtCu alloy,their dehydrogenation steps are mainly exergonic,but the formed CO intermediate binds too tightly on Pt,that can accumulate on active sites to poison the electro‐*** CO can be consumed by the thermodynamic reaction with OH*,which comes from water *** calculation shows alloying the Pt with Cu could not only reduce the free energy barrier for binding between CO*and OH*,but also assist the water dissociation to produce more OH*for that anti‐poison *** makes the PtCu alloy more active than the pure Pt electrode in *** results reveal the importance of anti‐poison reaction and water dissociation in MOR,which could be applied to the rational design of more active alloy electro‐catalysts in future.

主 题 词：Methanol electro-oxidation Density functional theory PtCu alloy Electrode Anti-poison catalyst 

学科分类：0808[工学-自动化类] 081705[081705] 08[工学] 0817[工学-轻工类] 

核心收录：

D　O　I：10.1016/S1872‐2067(21)63886‐X

馆 藏 号：203106085...