Computational studies of titanium dioxide composites with carbon based nanostructures
prof. dr hab. Tomasz Kostyrko

Date, Time
03.03, 15:00 - 16:00

Location
Link to MSTeams meeting

Titanium dioxide is one of the most widely studied material in condensed matter physics. This is due to a great number of applications of this material in modern technology: as a photocatalyst[1], as a material for solar energy conversion, sensors etc. An experimental discovery that covering the crystals of titanium dioxide with carbon nanostructures: graphene flakes, carbon nanotubes, considerably enhances its photocatalytic properties (see [2] for a review), motivated numerous studies of the electronic structure of the titanium dioxide – carbon nanostructure composites performed using ab initio methods (e.g. [3,4]). In this seminar I will make a short introduction to this field of research and I also present my recent results [5] concerning computations of electronic and spatial structure of an armchair carbon nanotube deposited on a (110) surface of the titanium dioxide rutile crystal using the density functional theory (DFT).  I will show how on the basis of the DFT results one can develop a tight-binding model of this system, being in a semiquantitative agreement with the DFT computations.

 

References:

1.  M.A. Henderson, ” A surface science perspective on TiO2 photocatalysis”, Surface Science Reports 66 (2011) 185–297
2.  I.C. Gerber, and Philippe Serp, “A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts”,  Chem. Rev. 2020, 120, 1250−1349.
3.  R. Long, “Electronic Structure of Semiconducting and Metallic Tubes in TiO2 /Carbon Nanotube Heterojunctions: Density Functional TheoryCalculations”, J. Phys. Chem. Lett. 2013, 4, 1340−1346.
4.  P.N.O. Gillespie and N. Martsinovich, “Electronic Structure and Charge Transfer in the TiO2 Rutile (110)/Graphene Composite Using Hybrid DFT Calculations”,  J. Phys. Chem. C 2017, 121, 4158−4171.
5.  T. Kostyrko, “A tight-binding model of a carbon nanotube interacting with TiO2 rutile,(110) surface”,  Applied Surface Science 543 (2021) 148722.