首页|Computational design of bimetallic TM2@g-C9N4 electrocatalysts for enhanced CO reduction toward C2 products
Computational design of bimetallic TM2@g-C9N4 electrocatalysts for enhanced CO reduction toward C2 products
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Electrochemical CO reduction(ECOR)as a potential strategy for producing valuable chemicals and fuels has captured substantial attention.However,the currently available electrocatalysts suffer from poor se-lectivity and low Faradaic efficiency,limiting their industrial application.Herein,we systematically inves-tigate the potential of homonuclear bimetallic electrocatalysts,TM2@C9N4(TM=Fe,Co,Ni,and Cu),for the ECOR through extensive density functional theory calculations.Our findings suggest that all four pro-posed monolayers exhibit exceptional stability,making them highly suitable for experimental synthesis and practical applications.Interestingly,these transition-metal dual atoms anchored on C9N4 monolay-ers show great potential in facilitating the production of high-value C2 products,such as C2H5OH and C2H4,due to the significantly low limiting potentials(-0.06∼-0.46 V)and small kinetic energy barriers(0.54-1.08 eV)for the CO coupling process.Moreover,with the exception of Ni2@C9N4,these bimetallic catalysts demonstrate the impressive suppression of the competitive hydrogen evolution reaction(HER),leading to a high selectivity for C2 products in ECOR.Our predictions would accelerate the development of high-performance C9N4-based dual-atom catalysts for the ECOR.
C9N4 monolayerDouble-atom catalystsCO electroreductionMulti-carbon productsDensity functional theory
Jiajun Wang、Guolin Yi、Shengling Guo、Jianing Wang、Shujuan Li、Ke Xu、Weiyi Wang、Shulai Lei
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Tianjin Key Laboratory of Structure and Performance for Functional Molecules,College of Chemistry,Tianjin Normal University,Tianjin 300387,China
Department of Chemical Physics&Hefei National Laboratory for Physical Sciences at Microscale,University of Science and Technology of China,Hefei 230026,China
Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices,Hubei University of Arts and Science,Xiangyang 441053,China
Hubei Longzhong Laboratory,Xiangyang 441053,China
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Science and Technology Research Project of Hubei Provincial Department of EducationHubei University of Arts and ScienceNational Natural Science Foundation of ChinaNatural Science Foundation of Hubei Province
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