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Open AccessReview

The Role of Molecular Modeling in TiO2 Photocatalysis

Department of Chemistry, Yildiz Technical University, 34220 Istanbul, Turkey
Academic Editor: Pierre Pichat
Molecules 2017, 22(4), 556;
Received: 7 January 2017 / Revised: 22 March 2017 / Accepted: 27 March 2017 / Published: 30 March 2017
(This article belongs to the Special Issue Photon-involving Purification of Water and Air)
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. View Full-Text
Keywords: TiO2; photocatalysis; DFT; quantum mechanics; molecular modeling TiO2; photocatalysis; DFT; quantum mechanics; molecular modeling
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MDPI and ACS Style

Cinar, Z. The Role of Molecular Modeling in TiO2 Photocatalysis. Molecules 2017, 22, 556.

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