First-Principles Study of the Adsorption of Water on Tri-s-triazine-based Graphitic Carbon Nitride
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概要
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As an initial step towards understanding the mechanism behind photocatalysis in graphitic carbon nitride (g-C3N4), we present a first-principles density functional theory (DFT) study of H2O molecular adsorption on the tri-s-triazine-based structure. The optimization of the system determined that the most stable configuration would be on top of the two-coordinated nitrogen atom in an orientation where one O–H bond is parallel to the surface and the other one is pointing to the surface. The adsorption energy at the most stable configuration was found to be 0.82 eV with a barrier energy of ${\sim}0.02$ eV. Partial density of states (PDOS) and charge density distribution analysis show that, primarily, the bonding occurs between the hydrogen atom of the water molecule and the two-coordinated nitrogen atom of g-C3N4. Results of this study would be useful not only to better understand the mechanism behind H2O molecule adsorption but also to give insight into the role of the catalyst in the photocatalytic process.
- 2010-11-25
著者
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ASPERA Susan
Department of Precision Science & Technology and Applied Physics, Osaka University
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David Melanie
Physics Department, College of Science, De La Salle University, 2401 Taft Avenue, 1004 Manila, The Philippines
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Kasai Hideaki
Physics Department, College of Science, De La Salle University, 2401 Taft Avenue, 1004 Manila, The Philippines
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Aspera Susan
Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
関連論文
- First-Principles Study of the Adsorption of Water on Tri-s-triazine-based Graphitic Carbon Nitride
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