First-principles study of the adsorption of water on tri-s-triazine-based graphitic carbon nitride

• المؤلفون الرئيسيون: Aspera, Susan Meñez, David, Melanie, Kasai, Hideaki
• التنسيق: text
• منشور في: Animo Repository 2010
• الموضوعات: Carbon nitride; Photocatalysis; Structural optimization; Adsorption; Water clusters
• الوصول للمادة أونلاين: https://animorepository.dlsu.edu.ph/faculty_research/3732; https://animorepository.dlsu.edu.ph/context/faculty_research/article/4734/type/native/viewcontent/JJAP.49.115703

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 H 2O molecular adsorption on the tri-s-triazine-based structure. The optimization of the system determined that th...