The goal of my studies is to theoretically design an efficient TiO2-based photo-catalyst for hydrogen production by water reduction using Density Functional Theory. To modify the band gap of TiO2 and increase its photo-catalytic activity, promising photo-sensitizers and active metal centers are adsorbed on TiO2 surface. The factors playing an important role in designing water reduction photo-catalysts such as preferential adsorption sites of photo-sensitizer and metal centers on the TiO2 surface, the mechanism of water reduction, possible intermediate products and energy barrier for hydrogen production are going to be investigated.
Gurdal Y., S. Luber, J. Hutter and M. Iannuzzi "Non-innocent adsorption of Co-pyrphyrin on rutile(110)" Physical Chemistry Chemical Physics,17, 22846-22854 (2015). DOI: 10.1039/C5CP02767E
Gurdal Y. and Keskin S. “Predicting the Noble Gas Separation Performance of Metal Organic Frameworks Using Theoretical Correlations” Journal of Physical Chemistry C, 7(10), 5229–5241 (2013).
Gurdal Y. and Keskin S. "Atomically Detailed Modeling of Metal Organic Frameworks for Adsorption, Diffusion and Separation of Noble Gas Mixtures" Industrial and Engineering Chemistry Research 51(21), 7373-7382 (2012).