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High-Throughput Screening of Nitrogen-Coordinated Bimetal Catalysts for Multielectron Reduction of CO2 to CH4 with High Selectivity and Low Limiting Potential

文献类型：期刊论文

作者Wang Shuo7; Li Lei2; Li Jing7; Yuan Chengzong7; Kang Yao7; Hui Kwan San1; Zhang Jintao6; Bin F(宾峰)5; Fan Xi4; Chen Fuming3
刊名JOURNAL OF PHYSICAL CHEMISTRY C
出版日期2021-04-08
卷号125期号:13页码:7155-7165
ISSN号1932-7447
DOI10.1021/acs.jpcc.0c10802
通讯作者Li, Lei(uestclilei@163.com) ; Hui, Kwan San(k.hui@uea.ac.uk) ; Chen, Fuming(fmchen@m.scnu.edu.cn) ; Hui, Kwun Nam(bizhui@um.edu.mo)
英文摘要Significant challenges remain for developing efficient catalysts in an electrochemical multielectron CO2 reduction reaction (CO2RR), which usually suffers from poor activity and selectivity. Motivated by the recent experimental progress in fabricating dual-metal atom catalysts (DMACs) in N-doped graphene materials (graphene-N6V4; N: nitrogen and V: vacancy), we sampled eight types of homonuclear (N6V4-M-2, M = Cr, Mn, Fe, Co, Ni, Cu, Pd, and Ag) catalysts and 28 types of heteronuclear (N6V4-M1M2) catalysts to study CO2RR activity via first-principles high-throughput screening. Using stability, activity, and selectivity as indicators along with the broken conventional scaling relationship, N6V4-AgCr was selected as a promising candidate for deep CO2 reduction to methane with a low overpotential of 0.55 V after two screening rounds. Further analysis showed that a frustrated Lewis pair, formed between metal and the para-N, owing to the difference in the electronic arrangement of the d orbitals of various transition metals, caused a difference in the spin polarization of the systems and affected the catalytic performance of each DMAC. Our work not only provides a solid strategy for screening potential catalysts but also demonstrates that their CO2 reduction activities originate from the various atomic and electronic structures of DMACs.
分类号二类
资助项目Science and Technology Development Fund, Macau SAR[0191/2017/A3] ; Science and Technology Development Fund, Macau SAR[0041/2019/A1] ; Science and Technology Development Fund, Macau SAR[0046/2019/AFJ] ; Science and Technology Development Fund, Macau SAR[0021/2019/AIR] ; University of Macau[MYRG2017-00216-FST] ; University of Macau[MYRG2018-00192-IAPME] ; UEA ; Science and Technology Program of Guangzhou[2019050001] ; National Key Research and Development Program of China[2019YFE0198000] ; Pearl River Talent Program[2019QN01L951]
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
语种英语
WOS记录号WOS:000639044400015
资助机构Science and Technology Development Fund, Macau SAR ; University of Macau ; UEA ; Science and Technology Program of Guangzhou ; National Key Research and Development Program of China ; Pearl River Talent Program
其他责任者Li, Lei ; Hui, Kwan San ; Chen, Fuming ; Hui, Kwun Nam
源URL[http://dspace.imech.ac.cn/handle/311007/86461]  
专题力学研究所_高温气体动力学国家重点实验室
作者单位1.Univ East Anglia, Sch Engn, Fac Sci, Norwich NR4 7TJ, Norfolk, England
2.Univ Sci & Technol China, Collaborat Innovat Ctr Chem Energy Mat, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China;
3.South China Normal Univ, Sch Phys & Telecommun Engn, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Guangdong, Peoples R China;
4.Chinese Acad Sci, Ningbo Inst Mat Technol, Engn, Ningbo 315201, Peoples R China;
5.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China;
6.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China;
7.Univ Macau, Inst Appl Phys & Mat Engn, Joint Key Lab Minist Educ, Taipa 999078, Macau, Peoples R China;
推荐引用方式
GB/T 7714		 Wang Shuo,Li Lei,Li Jing,et al. High-Throughput Screening of Nitrogen-Coordinated Bimetal Catalysts for Multielectron Reduction of CO2 to CH4 with High Selectivity and Low Limiting Potential[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2021,125(13):7155-7165.
APA Wang Shuo.,Li Lei.,Li Jing.,Yuan Chengzong.,Kang Yao.,...&Hui Kwun Nam.(2021).High-Throughput Screening of Nitrogen-Coordinated Bimetal Catalysts for Multielectron Reduction of CO2 to CH4 with High Selectivity and Low Limiting Potential.JOURNAL OF PHYSICAL CHEMISTRY C,125(13),7155-7165.
MLA Wang Shuo,et al."High-Throughput Screening of Nitrogen-Coordinated Bimetal Catalysts for Multielectron Reduction of CO2 to CH4 with High Selectivity and Low Limiting Potential".JOURNAL OF PHYSICAL CHEMISTRY C 125.13(2021):7155-7165.

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来源：力学研究所

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