Recognition of Water-Induced Double-Edged Sword Effects in Photocatalytic Selective Oxidation of Toluene on Titanium Dioxide Clusters with Density Functional Theory Calculations.

Autor: Ding YF; School of Physics and Electronics Science, Hunan University, Changsha 410082, P.R. China., Pan LY; School of Physics and Electronics Science, Hunan University, Changsha 410082, P.R. China., Wan Q; School of Physics and Electronics Science, Hunan University, Changsha 410082, P.R. China., Yin SF; Advanced Catalytic Engineering Research Center of the Ministry of Education, State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Provincial Hunan Key Laboratory for Cost-effective Utilization of Fossil Fuel Aimed at Reducing Carbon-dioxide Emissions, Hunan University, Changsha 410082, Hunan Province, P.R. China., Cai MQ; School of Physics and Electronics Science, Hunan University, Changsha 410082, P.R. China.
Jazyk: angličtina
Zdroj: The Journal of organic chemistry [J Org Chem] 2023 May 19; Vol. 88 (10), pp. 6304-6312. Date of Electronic Publication: 2022 Aug 24.
DOI: 10.1021/acs.joc.2c01276
Abstrakt: Recently, water promotion effects in the selective oxidation of benzyl alcohol to benzaldehyde have been experimentally recognized and identified. However, the effects of water on the photocatalytic selective oxidation of toluene into benzaldehyde remain elusive. In this work, the Ti 3 O 9 H 6 clusters in different solvents (water and toluene solvent) are used to study the water-induced effects in photocatalytic oxidation reactions in kinetics and thermodynamics using density functional theory (DFT) calculations. In addition, the influences of the OH groups on catalysts (Ti-OH bonds) from photocatalytic water splitting are also considered. The results clearly demonstrate the water-induced double-edged sword effects in the photocatalytic selective oxidation of toluene. We expect that our work can not only shed light on the mechanisms of photocatalytic selective oxidation of toluene into benzaldehyde and other activation reactions of sp 3 C-H bonds but also design and modulate highly efficient photocatalysts.
Databáze: MEDLINE
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