Double sulfur vacancies by lithium tuning enhance CO2 electroreduction to n-propanol

Chen Peng, Gan Luo, Junbo Zhang, Menghuan Chen, Zhiqiang Wang, Tsun-Kong Sham, Lijuan Zhang, Yafei Li () and Gengfeng Zheng ()
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Chen Peng: Fudan University
Gan Luo: Nanjing Normal University
Junbo Zhang: Fudan University
Menghuan Chen: Fudan University
Zhiqiang Wang: University of Western Ontario
Tsun-Kong Sham: University of Western Ontario
Lijuan Zhang: Fudan University
Yafei Li: Nanjing Normal University
Gengfeng Zheng: Fudan University

Nature Communications, 2021, vol. 12, issue 1, 1-8

Abstract: Abstract Electrochemical CO2 reduction can produce valuable products with high energy densities but the process is plagued by poor selectivities and low yields. Propanol represents a challenging product to obtain due to the complicated C3 forming mechanism that requires both stabilization of *C2 intermediates and subsequent C1–C2 coupling. Herein, density function theory calculations revealed that double sulfur vacancies formed on hexagonal copper sulfide can feature as efficient electrocatalytic centers for stabilizing both CO* and OCCO* dimer, and further CO–OCCO coupling to form C3 species, which cannot be realized on CuS with single or no sulfur vacancies. The double sulfur vacancies were then experimentally synthesized by an electrochemical lithium tuning strategy, during which the density of sulfur vacancies was well-tuned by the charge/discharge cycle number. The double sulfur vacancy-rich CuS catalyst exhibited a Faradaic efficiency toward n-propanol of 15.4 ± 1% at −1.05 V versus reversible hydrogen electrode in H-cells, and a high partial current density of 9.9 mA cm−2 at −0.85 V in flow-cells, comparable to the best reported electrochemical CO2 reduction toward n-propanol. Our work suggests an attractive approach to create anion vacancy pairs as catalytic centers for multi-carbon-products.

Date: 2021
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DOI: 10.1038/s41467-021-21901-1

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