Design of Photocatalysts for CO2 Reduction from First Principles

Abstract

We present density functional theory simulations of novel heterostructures composed of $\text{TiO}_{2}$ rutile and anatase modified with nanoclusters of $\text{Bi}_{2}\mathrm{O}_{3}, \ \text{Cr}_{2}\mathrm{O}_{3}$ and $\text{ZrO}_{2}$. These heterostructures are shown to adsorb and activate CO2; this is characterised by strong adsorption energies, a bending of the CO2 molecule and elongation of C-O distances in the molecule.