Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer

Lin Ju, Xin Tan, Xin Mao, Yuantong Gu, Sean Smith, Aijun Du, Zhongfang Chen, Changfeng Chen and Liangzhi Kou ()
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Lin Ju: Queensland University of Technology
Xin Tan: The Australian National University
Xin Mao: Queensland University of Technology
Yuantong Gu: Queensland University of Technology
Sean Smith: The Australian National University
Aijun Du: Queensland University of Technology
Zhongfang Chen: University of Puerto Rico
Changfeng Chen: University of Nevada
Liangzhi Kou: Queensland University of Technology

Nature Communications, 2021, vol. 12, issue 1, 1-10

Abstract: Abstract Efficient and selective CO2 electroreduction into chemical fuels promises to alleviate environmental pollution and energy crisis, but it relies on catalysts with controllable product selectivity and reaction path. Here, by means of first-principles calculations, we identify six ferroelectric catalysts comprising transition-metal atoms anchored on In2Se3 monolayer, whose catalytic performance can be controlled by ferroelectric switching based on adjusted d-band center and occupation of supported metal atoms. The polarization dependent activation allows effective control of the limiting potential of CO2 reduction on TM@In2Se3 (TM = Ni, Pd, Rh, Nb, and Re) as well as the reaction paths and final products on Nb@In2Se3 and Re@In2Se3. Interestingly, the ferroelectric switching can even reactivate the stuck catalytic CO2 reduction on Zr@In2Se3. The fairly low limiting potential and the unique ferroelectric controllable CO2 catalytic performance on atomically dispersed transition-metals on In2Se3 clearly distinguish them from traditional single atom catalysts, and open an avenue toward improving catalytic activity and selectivity for efficient and controllable electrochemical CO2 reduction reaction.

Date: 2021
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-25426-5

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DOI: 10.1038/s41467-021-25426-5

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