Scattering phase function of fractal aggregates of TiO2 particulate photocatalyst simulated with discrete dipole approximation.

The aggregate structures of photocatalyst particles are critical for their light absorption and scattering properties and thus significantly impact the photocatalytic performance toward solar hydrogen production. Herein, taking P25 TiO 2 nanoparticles as model photocatalysts, we calculate the optical properties of the aggregates of nanoparticles with the Discrete Dipole Approximation (DDA). A scattering phase function, which can reveal and predict the structural information of photocatalyst particles, is accordingly obtained. Specifically, it is found that the forward scattering is dominant when light is scattered on the particles, and this scattering mode becomes more intense with the increment of the particle size. Our results show that the scattering phase function is also in agreement with the Rayleigh-Gans-Debye (RGD) approximation. • Clusters of TiO 2 nanoparticles are established via fractal aggregation models. • Scattering properties are calculated via Discrete Dipole Approximation. • Forward-scattering dominates the phase function in modeling photocatalysis. • Phase functions agree with the prediction of Rayleigh-Gans-Debye approximation. [ABSTRACT FROM AUTHOR]