The CO2 Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective

摘要

From density functional theory calculations, we elucidated the reaction mechanism of CO2 reduction on silicene nanoflakes. According to the results, silicene monoflakes present a notable catalytic activity for the hydrogenation of CO2. 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 CO2 conversion to fuel and value-added chemicals.