Hao Nguyen Hoang, Lan Phung Thi, Ha Nguyen Ngoc, Cam Le Minh, Ha Nguyen Thi Thu
College of Education, Vinh University, 182 Le Duan, Vinh 460000, Vietnam.
Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi 100000, Vietnam.
Molecules. 2024 Aug 12;29(16):3821. doi: 10.3390/molecules29163821.
Density functional theory and a semi-empirical quantum chemical approach were used to evaluate the photocatalytic efficiency of ceria (CeO) combined with reduced graphene oxide (rGO) and graphene (GP) for degrading methylene blue (MB). Two main aspects were examined: the adsorption ability of rGO and GP for MB, and the separation of photogenerated electrons and holes in CeO/rGO and CeO/GP. Our results, based on calculations of the adsorption energy, population analysis, bond strength index, and reduced density gradient, show favorable energetics for MB adsorption on both rGO and GP surfaces. The process is driven by weak, non-covalent interactions, with rGO showing better MB adsorption. A detailed analysis involving parameters like fractional occupation density, the centroid distance between molecular orbitals, and the Lewis acid index of the catalysts highlights the effective charge separation in CeO/rGO compared to CeO/GP. These findings are crucial for understanding photocatalytic degradation mechanisms of organic dyes and developing efficient photocatalysts.
采用密度泛函理论和半经验量子化学方法，评估了二氧化铈（CeO）与还原氧化石墨烯（rGO）和石墨烯（GP）复合用于降解亚甲基蓝（MB）的光催化效率。研究了两个主要方面：rGO和GP对MB的吸附能力，以及CeO/rGO和CeO/GP中光生电子和空穴的分离。基于吸附能、布居分析、键强指数和约化密度梯度的计算结果表明，MB在rGO和GP表面的吸附具有良好的能量学性质。该过程由弱的非共价相互作用驱动，rGO对MB的吸附效果更好。涉及分数占据密度、分子轨道质心距离和催化剂的路易斯酸指数等参数的详细分析表明，与CeO/GP相比，CeO/rGO中存在有效的电荷分离。这些发现对于理解有机染料的光催化降解机理和开发高效光催化剂至关重要。
