Theoretical insight into the mechanism of photoreduction of CO2 to CO by graphitic carbon nitride
| العنوان: | Theoretical insight into the mechanism of photoreduction of CO2 to CO by graphitic carbon nitride |
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| المؤلفون: | Sateesh Bandaru, Hong-Zhang Wu, Li-Li Li, Zhenling Wang, Xiao-Li Huang, Jin Liu |
| المصدر: | Physical Chemistry Chemical Physics. 21:1514-1520 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | Carbamate, Materials science, Proton, medicine.medical_treatment, Graphitic carbon nitride, General Physics and Astronomy, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Photochemistry, 01 natural sciences, Nitrogen, 0104 chemical sciences, chemistry.chemical_compound, chemistry, Mechanism (philosophy), Photocatalysis, medicine, Molecule, Density functional theory, Physical and Theoretical Chemistry, 0210 nano-technology |
| الوصف: | Graphitic carbon nitride (g-C3N4) is a promising photocatalyst for the reduction of CO2 into fuels. However, the reduction mechanism of CO2 using g-C3N4 is not clear in the literature. In the present study, the fixation of CO2 and the formation of carbamate on the nitrogen atom at the edge of g-C3N4 were investigated using first-principles density functional theory. The calculated results shows that two adjacent bare nitrogen atoms at the edge of g-C3N4 could be the activation sites for the proton and CO2 molecule respectively, which are crucial to the formation of carbamate. The calculated energy barrier of carbamate formation is 0.95 eV for a preferential pathway. From studies on these micro processes, we propose a mechanism with proton assistance for the g-C3N4-catalyzed photoreduction of CO2 to CO. |
| تدمد: | 1463-9084 1463-9076 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::2deb11605f6f908fc0d7b8ef70de2e43 https://doi.org/10.1039/c8cp06956e |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........2deb11605f6f908fc0d7b8ef70de2e43 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14639084 14639076 |
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