Efficient electrocatalytic reduction of carbon dioxide by metal-doped β12-borophene monolayers

Jin-Hang Liu; Li-Ming Yang; Eric Ganz

doi:10.1039/c9ra04135d

Efficient electrocatalytic reduction of carbon dioxide by metal-doped β₁₂-borophene monolayers

RSC Adv. 2019 Sep 3;9(47):27710-27719. doi: 10.1039/c9ra04135d. eCollection 2019 Aug 29.

Authors

Jin-Hang Liu¹, Li-Ming Yang¹, Eric Ganz²

Affiliations

¹ Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica, Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, Hubei Key Laboratory of Materials Chemistry and Service Failure, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology Wuhan 430074 China Lmyang.uio@gmail.com Lmyang@hust.edu.cn.
² School of Physics and Astronomy, University of Minnesota 116 Church St. SE Minneapolis Minnesota 55455 USA.

Abstract

Electrochemical reduction of CO₂ to value-added chemicals and fuels shows great promise in contributing to reducing the energy crisis and environment problems. This progress has been slowed by a lack of stable, efficient and selective catalysts. In this paper, density functional theory (DFT) was used to study the catalytic performance of the first transition metal series anchored TM-B_β12 monolayers as catalysts for electrochemical reduction of CO₂. The results show that the TM-B_β12 monolayer structure has excellent catalytic stability and electrocatalytic selectivity. The primary reduction product of Sc-B_β12 is CO and the overpotential is 0.45 V. The primary reduction product of the remaining metals (Ti-Zn) is CH₄, where Fe-B_β12 has the minimum overpotential of 0.45 V. Therefore, these new catalytic materials are exciting. Furthermore, the underlying reaction mechanisms of CO₂ reduction via the TM-B_β12 monolayers have been revealed. This work will shed insights on both experimental and theoretical studies of electroreduction of CO₂.