The CO 2 Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective

From density functional theory calculations, we elucidated the reaction mechanism of CO 2 reduction on silicene nanoflakes. According to the results, silicene monoflakes present a notable catalytic activity for the hydrogenation of CO 2 . The most probable energetically favorable reaction pathway is formic acid and formaldehyde production, with energy barriers ranging between 16 and 24.1 kcal/mol. At the same time, transforming carbon dioxide to methanol, carbon monoxide, and methane requires higher activation energies. This theoretical perspective provides significant insights into silicene‐based materials and their potential applications as CO 2 conversion to fuel and value‐added chemicals.