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Research Article

Ultrastable nickel single-atom catalysts with high activity and selectivity for electrocatalytic CO2 methanation

Ling-Chan Tian1, Jin-Nian Hu1, Yang Meng1, Jin-Xia Liang1( ), Chun Zhu1,2( ), Jun Li2,3
School of Chemistry and Chemical Engineering, Guizhou University, Guiyang 550025, China
Department of Chemistry and Guangdong Provincial Key Laboratory of Catalytic Chemistry, Southern University of Science and Technology, Shenzhen 518055, China
Department of Chemistry and Engineering Research Center of Advanced Rare-Earth Materials of Ministry of Education, Tsinghua University, Beijing 100084, China
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Graphical Abstract

Metal–organic framework UiO-66-NH2 supported Ni single-atom catalysts efficiently catalyze the CO2-to-CH4 reduction.

Abstract

Electrochemical conversion of CO2 into valuable hydrocarbon fuel is one of the key steps in solving carbon emission and energy issue. Herein, we report a non-noble metal catalyst, nickel single-atom catalyst (SAC) of Ni1/UiO-66-NH2, with high stability and selectivity for electrochemical reduction of CO2 to CH4. Based on ab initio molecular dynamics (AIMD) simulations, the CO2 molecule is at first reduced into CO2− when stably adsorbed on a Ni single atom with the bidentate coordination mode. To evaluate its activity and selectivity for electrocatalytic reduction of CO2 to different products (HCOOH, CO, CH3OH, and CH4) on Ni1/UiO-66-NH2, we have used density functional theory (DFT) to study different reaction pathways. The results show that CH4 is generated preferentially on Ni1/UiO-66-NH2 and the calculated limiting potential is as low as −0.24 V. Moreover, the competitive hydrogen evolution reaction is unfavorable at the activation site of Ni1/UiO-66-NH2 owing to the higher limiting potential of −0.56 V. Furthermore, the change of Ni single atom valence state plays an important role in promoting CO2 reduction to CH4. This work provides a theoretical foundation for further experimental studies and practical applications of metal–organic framework (UiO-66)-based SAC electrocatalysts with high activity and selectivity for the CO2 reduction reaction.

Keywords

single atom catalystdensity functional theoryCO2 reductionmetal–organic frameworkelectrocatalysis

Electronic Supplementary Material

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Nano Research
Volume 16 Issue 7,
July 2023
Pages 8987-8995
DOI: 10.1007/s12274-023-5640-z
Cite this article:
Tian L-C, Hu J-N, Meng Y, et al. Ultrastable nickel single-atom catalysts with high activity and selectivity for electrocatalytic CO2 methanation. Nano Research, 2023, 16(7): 8987-8995. https://doi.org/10.1007/s12274-023-5640-z
Topics:
Electrocatalysis

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Received: 10 January 2023
Revised: 27 February 2023
Accepted: 02 March 2023
Published: 25 April 2023
© Tsinghua University Press 2023
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