Mechanism of CO2 photoreduction by selenium-doped carbon nitride with cobalt clusters as cocatalysts
文献情報
Yuanyuan Hu, Ting Wu
Doping is an efficient strategy for improving the photocatalytic activity and tuning the electronic structure of carbon nitride. Selenium-doped melon carbon nitride (Se-doped melon CN) as a promising photocatalyst for CO2 reduction is investigated using density functional theory calculations. In addition, considering the special role of a cocatalyst in CO2 reduction, we have explored the electronic and optical properties of Co4 clusters loaded on the Se-doped melon CN surface. After loading cobalt clusters, CO2 activation is significantly improved, with preference for the 8-electron product CH4, as the 2-electron products have higher desorption energies. Overall, this work provides a microscopic understanding of the CO2 reduction mechanism on Se-doped melon CN with cobalt as the co-catalyst.
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