Directing CO2 electroreduction to ethanol via delicate geometrical modification of copper-based alloys

Xiao Ma; Gong Zhang; Jie Du; Xiaoyun Lin; Shiyu Zhen; Dongfang Cheng; Chaoxi Wang; Xin Chang; Shican Wu; Xiangcheng Shi; Lyudmila Moskaleva; Peng Zhang; Zhi-Jian Zhao; Jinlong Gong

doi:10.1039/D5MH00417A

Directing CO₂ electroreduction to ethanol via delicate geometrical modification of copper-based alloys†

Xiao Ma,‡^ab Gong Zhang,

‡^ab Jie Du,^ab Xiaoyun Lin,^ab Shiyu Zhen,^ab Dongfang Cheng,^ab Chaoxi Wang,^ab Xin Chang,

^ab Shican Wu,^ab Xiangcheng Shi,^abc Lyudmila Moskaleva,

^d Peng Zhang,

^abcefg Zhi-Jian Zhao

*^abefg and Jinlong Gong

*^abeh

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* Corresponding authors

^a School of Chemical Engineering & Technology, Key Laboratory for Green Chemical Technology of Ministry of Education, Tianjin University, Tianjin, China
E-mail: zjzhao@tju.edu.cn, jlgong@tju.edu.cn

^b Collaborative Innovation Center for Chemical Science & Engineering (Tianjin), Tianjin, China

^c Joint School of National University of Singapore and Tianjin University, International Campus of Tianjin University, Binhai New City, Fuzhou, Fujian, China

^d Department of Chemistry, University of the Free State, P.O. Box 339, Bloemfontein 9301, South Africa

^e International Joint Laboratory of Low-carbon Chemical Engineering, Tianjin 300350, China

^f Haihe Laboratory of Sustainable Chemical Transformations, Tianjin 300192, China

^g National Industry-Education Platform of Energy Storage, Tianjin University, 135 Yaguan Road, Tianjin 300350, China

^h Tianjin Normal University, Tianjin 300387, China

Abstract

This paper describes a detailed simulation approach to simulate the redox process on CuZn alloys, bridging traditional calculations with large-scale, multi-step processes. Through comprehensive redox process simulation, we identify the specific active sites for ethanol production on redox-treated CuZn surfaces while establishing a universally applicable simulation method.

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Directing CO₂ electroreduction to ethanol via delicate geometrical modification of copper-based alloys†

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