Review of two‐dimensional materials for electrochemical CO 2 reduction from a theoretical perspective

The massive use of fossil fuels emits a large amount of carbon dioxide gas, which brings inevitable damage to the ecological environment. The conversion of carbon dioxide (CO 2 ) into organic fuel molecules or other industrial raw materials by electrochemical reduction is an important means to reduce the CO 2 content in the atmosphere and establish a new carbon resource balance system. However, the currently used catalysts for electrochemical CO 2 reduction are still unsatisfactory because of several serious problems, such as high overpotential, low selectivity, and high cost. Compared to conventional three‐dimensional (3D) catalysts, it is expected that two‐dimensional (2D) catalysts with ultra‐large surface area, abundant surface atoms, and excellent electrical conductivity along 2D channels could be more beneficial toward CO 2 electrochemical reduction. Recently, the application of 2D materials in the field of CO 2 electrocatalytic conversion has just begun to receive attention. In this overview, we summarized the latest advances on developing novel 2D materials as catalysts for CO 2 electrochemical reduction and highlighted the important role of theoretical simulation in this emerging field. We hope that this overview could provide some guidance for both theoretical and experimental communities to further designing 2D electrocatalysts for CO 2 reduction and understanding the corresponding mechanisms. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science