Computational nanotechnology to predict photocatalysis of titania nanoparticles in cement-based materials

This paper presents a Monte Carlo computational approach for nanoscale simulation of photocatalytic activity of spherical titania nanoparticles in a cement substrate. The work represents the first theoretical attempt to address the kinetics of a photocatalytic process occurring at nano-TiO2 inserted in a cement matrix. The herein reported Monte Carlo simulation includes charge diffusion and trapping, charge recombination, charge transport and adsorbents mineralization. Specifically, the cement microstructure influence on the photocatalysis is studied. It was found that inherent cement porosity promotes adsorption of inorganic species, charge carriers trapping in the surface and photon absorption, which results in enhanced TiO2 photocatalysis.