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Electron dynamics of solvated titanium hydroxide

Increasing interest in the photocatalytic activity of TiO2 has led to the consideration of using TiO2 nanoparticles in renewable energy generation. In order to better understand the electronic properties of nanoscale TiO2 structures, it is important to understand fundamental components that serve as synthesis precursors of TiO2 nanomaterials. Knowing the properties of basic building blocks of TiO2 materials, such as titanium hydroxide, Ti(OH)4, helps in a better understanding of the properties of larger scale structures. Titanium hydroxide is simulated in an explicit aqueous environment by density functional theory with hybrid functionals to model realistic conditions and to gain insight on mechanisms of how the charge carriers relax and recombine. Computed on-the-fly non-adiabatic couplings are determined from the first principles molecular dynamics calculations and allow the application of reduced density matrix formalism to calculate electron dynamics and dissipation times. An ultrafast charge transfer between ligand and metal is facilitated by energy dissipation via non-radiative relaxation occurring within a stepwise cascade thermalisation mechanism. The results show the possibility for design of promising and efficient materials for solar driven water splitting reactions.