One of the great challenges for quantum chemistry is to rationalize and predict dynamic chemical processes which occur in photocatalysis and semiconductors, e.g., in TiO2-nanoparticles. Here, we present our results to show how non-adiabatic molecular dynamic (NAMD) simulations can be employed to study non-adiabatic processes leading to exciton annihilation in TiO2-nanoparticles. The simulations are done for several nanoparticles with the aim to provide understanding for the charge recombination and to the nature of the trap-states. We will also show how different DFT functionals give significantly different character of the first excited state, and how this may produce artifacts on NAMD simulations of such particles.

Computational studies on charge recombination in TiO2 nanoparticles

251st National Meeting (2016)

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