Surface-modified TiO2 powders with phenol derivatives: A comparative DFT and experimental study

被引：30

作者：

Sredojevic, Dusan N. ^{[1
]}

Kovac, Tijana ^{[2
]}

Dzunuzovic, Enis ^{[2
]}

Dordevic, Vesna ^{[1
]}

Grgur, Branimir N. ^{[2
]}

Nedeljkovic, Jovan M. ^{[1
]}

机构：

[1] Univ Belgrade, Inst Nucl Sci Vinca, POB 522, Belgrade 11001, Serbia

[2] Univ Belgrade, Fac Technol & Met, Karnegijeva 4, Belgrade 11120, Serbia

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 686卷

关键词：

Charge transfer complex; TiO2; Phenol derivatives; Density functional theory; Cyclic voltammetry; CHARGE-TRANSFER TRANSITIONS; ULTRASONIC SPRAY-PYROLYSIS; MOLECULAR-ORBITAL METHODS; CATECHOLATE-TYPE LIGANDS; GAUSSIAN-TYPE BASIS; ANATASE NANOPARTICLES; 2-ANTHROIC ACID; COMPLEXES; CONVERSION; CHEMISTRY;

D O I：

10.1016/j.cplett.2017.08.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The charge transfer complex formation between TiO2 powder and variety of phenol derivatives (phenol, 4-nitrophenol, 4-bromophenol, 4-tert-butylphenol, hydroquinone) was achieved. The red-shift of optical absorption was observed upon surface modification of TiO2 powders with phenol derivatives. The influence of substituent functional groups in para position on the optical band gap and conduction band edge of inorganic/organic hybrids was studied using reflection spectroscopy and cyclic voltammetry. The experimental findings were supported by density functional theory calculations. The measured reflection spectra of surface-modified TiO2 powders with phenol derivatives were compared with calculated electronic excitation spectra of corresponding model systems. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：167 / 172

页数：6

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