Pseudo-copper Ni–Zn alloy catalysts for carbon dioxide reduction to C<sub>2</sub> products

doi:10.1007/s11467-021-1079-4

Front. Phys.

2021, Vol. 16

Issue (6) : 63500 https://doi.org/10.1007/s11467-021-1079-4

RESEARCH ARTICLE

Pseudo-copper Ni–Zn alloy catalysts for carbon dioxide reduction to C₂ products

Xiao-Dong Zhang¹, Kang Liu¹, Jun-Wei Fu¹, Hong-Mei Li¹, Hao Pan², Jun-Hua Hu³, Min Liu¹(

)

¹. School of Physics and Electronics, State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China
². Department of Periodontics & Oral Mucosal Section, Xiangya Stomatological Hospital, Central South University, Changsha 410008, China
³. School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450002, China

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Abstract

Electrocatalytic CO₂ reduction reaction (CO2RR) to obtain C₂ products has drawn widespread attentions. Copper-based materials are the most reported catalysts for CO₂ reduction to C₂ products. Design of high-efficiency pseudo-copper catalysts according to the key characteristics of copper (Cu) is an important strategy to understand the reaction mechanism of C₂ products. In this work, density function theory (DFT) calculations are used to predict nickel–zinc (NiZn) alloy catalysts with the criteria similar structure and intermediate adsorption property to Cu catalyst. The calculated tops of 3d states of NiZn3(001) catalysts are the same as Cu(100), which is the key parameter affecting the adsorption of intermediate products. As a result, NiZn3(001) exhibits similar adsorption properties with Cu(100) on the crucial intermediates *CO₂, *CO and *H. Moreover, we further studied CO formation, CO hydrogenation and C–C coupling process on Ni–Zn alloys. The free energy profile of C₂ products formation shows that the energy barrier of C₂ products formation on NiZn3(001) is even lower than Cu(100). These results indicate that NiZn3 alloy as pseudo-copper catalyst can exhibit a higher catalytic activity and selectivity of C₂ products during CO₂RR. This work proposes a feasible pseudo-copper catalyst and provides guidance to design high-efficiency catalysts for CO₂RR to C₂ or multi-carbon products.

Keywords pseudo-copper catalysts surface and electronic structure adsorption abilities Ni–Zn alloys CO₂RR C₂ products DFT

Corresponding Author(s): Min Liu

Issue Date: 18 June 2021

Cite this article:

Xiao-Dong Zhang,Kang Liu,Jun-Wei Fu, et al. Pseudo-copper Ni–Zn alloy catalysts for carbon dioxide reduction to C₂ products[J]. Front. Phys. , 2021, 16(6): 63500.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-021-1079-4
https://academic.hep.com.cn/fop/EN/Y2021/V16/I6/63500

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