Abstract
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).