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

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

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 fo...

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Bibliographic Details
Published in:ChemistrySelect (Weinheim) Vol. 8; no. 7
Main Authors: Vallejo Narváez, Wilmer E., Garza, Cesar Gabriel Vera, Rodríguez, Luis Daniel Solís, Fomine, Serguei
Format: Journal Article
Language:English
Published: 16-02-2023
Subjects:
carbon dioxide
CO2 reduction
DFT
formic acid
silicene
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Summary: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. Elucidation of the CO2 reduction mechanism on silicene nanoflakes.
ISSN:2365-6549
2365-6549
DOI:10.1002/slct.202203484