A comprehensive electronic property analysis is done on thin film anatase in order to understand how the interaction with different number of water monolayers deposited on the surface affects the electronic properties of the material. This information is especially interesting to those studying anatase thin films in photocatalysis, photoelectrochemical cells, and other applications as the interactions of water with the anatase surface can give insight into the possibility of the studied nanomaterial’s ability to split water into hydrogen and oxygen gases upon visible light irradiation. The computational analysis includes spin restricted and unrestricted DFT calculations on thin film anatase (100) surface with and without a transition metal dopant explicitly interacting with no water, one monolayer[1-3], and several monolayers of liquid water. Water is expected to enhance light absorption and facilitate quicker relaxation of electronic energy.[4, 5] It is theorized that formation of hybridized orbitals between water and semiconductor facilitates absorption increase, quicker relaxation, and quicker recombination of holes and electrons due to energy dissipating into the added molecules. Density of states, optical absorption spectra, partial charge density, nonadiabatic molecular dynamics along with couplings are all computed and compared. This information should determine which number of monolayers of water is sufficient for adequate modeling of the electronic properties and justify the increased computational cost it demands. 1. Jensen, S. and D. Kilin, Anatase (100) thin film surface computational model for photoelectrochemical cell. International Journal of Quantum Chemistry, 2012. 112(24): p. 3874-3878. 2. Jensen, S., Electronic properties of silver and nickel doped TiO2 anatase (100) surface. 2013. 3. Stephanie, J. and K. Dmitri, Electronic Properties of Silver Doped TiO2 Anatase (100) Surface, in Nanotechnology for Sustainable Energy. 2013, American Chemical Society. p. 187-218. 4. Huang, S., T.M. Inerbaev, and D.S. Kilin, Excited State Dynamics of Ru10 Cluster Interfacing Anatase TiO2 (101) Surface and Liquid Water. The Journal of Physical Chemistry Letters, 2014. 5(16): p. 2823-2829. 5. Huang, S., T.M. Inerbaev, and D. Kilin, Excited state dynamics of Ru10 cluster interfacing anatase TiO2(101) Surface and liquid water. Journal of Physical Chemistry Letters, 2014. 5 (16): p. 2823-2829.

Effects of large water box on anatase thin film surface: A computational analysis on changing electronic properties

249th National Meeting (2015)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.