Cinar Zekiye
Department of Chemistry, Yildiz Technical University, 34220 Istanbul, Turkey.
Molecules. 2017 Mar 30;22(4):556. doi: 10.3390/molecules22040556.
Molecular Modeling methods play a very important role in TiO₂ photocatalysis. Recent advances in TiO₂ photocatalysis have produced a number of interesting surface phenomena, reaction products, and various novel visible light active photocatalysts with improved properties. Quantum mechanical calculations appear promising as a means of describing the mechanisms and the product distributions of the photocatalytic degradation reactions of organic pollutants in both gas and aqueous phases. Since quantum mechanical methods utilize the principles of particle physics, their use may be extended to the design of new photocatalysts. This review introduces molecular modeling methods briefly and emphasizes the use of these methods in TiO₂ photocatalysis. The methods used for obtaining information about the degradabilities of the pollutant molecules, predicting reaction mechanisms, and evaluating the roles of the dopants and surface modifiers are explained.
分子建模方法在二氧化钛光催化中起着非常重要的作用。二氧化钛光催化的最新进展产生了许多有趣的表面现象、反应产物以及各种具有改进性能的新型可见光活性光催化剂。量子力学计算作为描述气相和水相中有机污染物光催化降解反应的机理和产物分布的一种手段，似乎很有前景。由于量子力学方法利用了粒子物理学原理，它们的应用可以扩展到新型光催化剂的设计。本文简要介绍了分子建模方法，并强调了这些方法在二氧化钛光催化中的应用。解释了用于获取有关污染物分子降解能力信息、预测反应机理以及评估掺杂剂和表面改性剂作用的方法。
