The interactions of CO 2 with the (210) surface of brookite TiO 2 were studied using first-principle calculations on cluster and periodic slab systems. Charge and spin density analyses were implemented to determine if charge transfer to the CO 2 molecule occurred and whether this charge transfer was comparable to that seen with the anatase TiO 2 (101) surface. Although the brookite (210) surface provided energetically similar CO 2 interactions as compared to the anatase (101) surface, the brookite surface had negligible charge transfer to the CO 2 molecule. This result suggests that unmodified brookite is not a suitable catalyst for the reduction of CO 2 . However, the results also suggest that modification of the brookite surface through the creation of oxygen vacancies may lead to enhancements in CO 2 reduction. The computational results were supported with laboratory data for CO 2 interaction with perfect brookite and oxygen-deficient brookite. The laboratory data, generated using diffuse reflectance Fourier transform infrared spectroscopy, confirms the presence of CO 2 − at significant levels on the oxygen-deficient brookite.

Through computer simulations of Monte Carlo (TOPAS-nBio code), the generation of reactive oxygen species will be analyzed when applying external radiation with electrons which energy is 3 and 5 keV to physical system: composite system and intracellular water. This study of the generation of reactive species was focused exclusively on the interaction between secondary radiation from the composite system and intracellular water.This secondary radiation originates from the platinum atom and oxygens (from the composite system) the influence being greater relative to platinum; which mainly consists of electrons called Auger. In this work, only the influence of these ionizing electrons in intracellular water is considered, leading to the generation of reactive oxygen species. Furthermore, the interaction between the nanoparticle surface and cisplatin was not taken into account.