SunToChem

In SunToChem the latest knowledge in density functional theory (DFT), particle crystallization mechanisms, and reactor design are combined to promote the understanding of key parameters in photocatalytic water splitting and provide guidelines for preparation of MTiO3 (M=Sr, Ba, Ca) perovskite photocatalyst particles by design. This concept includes enhancement of photocatalytic activity of defined-shape perovskite particles through improvement of the spatial separation of photogenerated charges on the same particle by means of ferroelectricity/flexoelectricity or different polarity of the facets due to different orientation/termination, and improvement of solar light absorption by doping. The main objectives of the project include band gap and crystal facet engineering by DFT to guide the development of the perovskite particles with defined size, shape, exposed facets, and terminations and evaluation of the particles for the H2 generation from photocatalytic water splitting reaction.