Efficient electrocatalytic reduction of carbon dioxide by metal-doped β(12)-borophene monolayers

Electrochemical reduction of CO(2) 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 CO(2). 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 CH(4), 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 CO(2) reduction via the TM–B(β12) monolayers have been revealed. This work will shed insights on both experimental and theoretical studies of electroreduction of CO(2).