Specialization: 011200 Physics
Program: Physics of Condensed Matter
Department of Photonics
Supervisor: Dr. Y.V. Chizhov
Referee: PhD, R.E. Kevorkyants

A quantum chemical study of simple molecules molecular and dissociative adsorption mechanism on anatase TiO2 (001)-surface
Sokolova Elena 

The widespread nature of the semiconductor titanium dioxide, TiO2, by virtue of its properties (it's cheap, non-toxic to humans, technologically in the application) was unique material for various applications, such as photocatalysis, photochemistry and electrochemistry. Many studies of the structure and reactivity of the surface of the anatase indicate that it is the anatase (001)-surface is most reactive and plays a key role in the reactivity of the anatase nanoparticles.
Study of photocatalytic activity and reactivity of titanium dioxide remains an urgent task because of the wide range of technological applications of photocatalyst (in heterogeneous catalysis, solar cells for the production of hydrogen and electric energy as the gas sensor, pigment, anticorrosive and self-cleaning coatings, medicine, etc.).
The aim of this master thesis is to study the mechanisms of molecular and dissociative adsorption of simple molecules (such as H2O, NH3) for the most active (001)-surface of anatase using combined ONIOM approach, which is implemented in the quantum-chemical program package GAUSSIAN-09.

List of publications
1. Krauklis, I.V.; Sokolova, E.V.; Hameeva, N.A.; Tulub. A.V. Singlet-triplet intersection of surfaces and their possible role in the process of embedding atoms in a chemical bond // Abstracts of the IV International Conference "Mathematical Biology and Bioinformatics", Pushchino, October 14-19, 2012, 102-105