Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction

Xiting Wang; Huan Niu; Yuanshuang Liu; Chen Shao; John Robertson; Zhaofu Zhang; Yuzheng Guo

doi:10.1039/D0CY01870H

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Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO₂ reduction†

Xiting Wang,

^a Huan Niu,

^a Yuanshuang Liu,^b Chen Shao,^a John Robertson,^a Zhaofu Zhang

*^c and Yuzheng Guo

*^a

Author affiliations

* Corresponding authors

^a School of Electrical Engineering, Wuhan University, Wuhan, Hubei 430072, China
E-mail: yguo@whu.edu.cn

^b State Key Laboratory of Tribology, School of Mechanical Engineering, Tsinghua University, Beijing, China

^c Department of Engineering, Cambridge University, Cambridge, UK
E-mail: zz389@cam.ac.uk

Abstract

With the advantages of maximum metal utilization, single-atom catalysts (SACs) are emerging as promising catalysts in the CO₂ reduction reaction (CO₂RR) field. Herein, first-principles calculation is performed to investigate the CO₂-to-CO conversion mechanism by a serial of transition metal single transition metal atom supported on graphene systems (TM@Gr_s) as a CO₂ reduction catalyst. Among all SACs considered in this work, Cr@Gr_s exhibits a low limiting potential of −0.21 V, showing remarkable performance for CO₂RR. To understand activity origin of CO₂RR, we analyzed the effect of d-band centers of TM@Gr_s and investigated the charge transfer and bonding/antibonding states between the intermediates and TM atoms. These physical quantities provide a good explanation for the process of CO₂RR and show the theoretical guidance for proper catalyst discovery and better carbon circulation.

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Article information

DOI: https://doi.org/10.1039/D0CY01870H
Article type: Paper
Submitted: 23 Sep 2020
Accepted: 03 Nov 2020
First published: 04 Nov 2020

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Catal. Sci. Technol., 2020,10, 8465-8472

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Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO₂ reduction

X. Wang, H. Niu, Y. Liu, C. Shao, J. Robertson, Z. Zhang and Y. Guo, Catal. Sci. Technol., 2020, 10, 8465 DOI: 10.1039/D0CY01870H

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