首页|Enhancing carbon dioxide reduction electrocatalysis by tuning metal-support interactions:a first principles study

Enhancing carbon dioxide reduction electrocatalysis by tuning metal-support interactions:a first principles study

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The electrochemical reduction of CO2 is an extremely potential technique to achieve the goal of carbon neutrality,but the development of electrocatalysts with high activity,excellent product selectivity,and long-term durability remains a great challenge.Herein,the role of metal-supports interaction(MSI)between different active sites(including single and bimetallic atom sites consisting of Cu and Ni atoms)and carbon-based supports(including C2N,C3N4,N-coordination graphene,and graphdiyne)on catalytic activity,prod-uct selectivity,and thermodynamic stability towards CO2 reduction reaction(CRR)is systematically investi-gated by first principles calculations.Our results show that MSI is mainly related to the charge transfer behavior from metal sites to supports,and different MSI leads to diverse magnetic moments and d-band centers.Subsequently,the adsorption and catalytic performance can be efficiently improved by tuning MSI.Notably,the bimetallic atom supported graphdiyne not only exhibits a better catalytic activity,higher product selec-tivity,and higher thermodynamic stability,but also effectively inhibits the hydrogen evolution reaction.This finding provides a new research idea and optimization strategy for the rational design of high-efficiency CRR catalysts.

Carbon dioxide reductionMetal-support interactionBimetallic atomsCarbon-based supportFirst-principles calculation

Riming Hu、Yanan Yu、Yongcheng Li、Yiran Wang、Jiaxiang Shang、Xuchuan Jiang

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Institute for Smart Materials & Engineering,University of Jinan,Jinan,250022,China

School of Physics and Electronics,Shandong Normal University,Jinan,250358,China

Qinghai Provincial Key Laboratory of New Light Alloys,Qinghai Provincial Engineering Research Center of High-Performance Light Metal Alloys and Forming,Qinghai University,Xining,810016,China

School of Materials Science and Engineering,Beihang University,Beijing,100191,China

School of Materials Science and Engineering,University of Jinan,Jinan,250022,China

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National Natural Science Foundation of ChinaMajor Subject Project of the University of Jinan

513710171420702

2023

10.1016/j.gce.2022.08.003

绿色化学工程(英文)
中国科学院过程工程研究所

绿色化学工程(英文)

CSCD
ISSN：
年,卷(期)：2023.4(3)
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