Activation of CO₂ at chromia-nanocluster-modified rutile and anatase TiO₂

Converting CO₂ to fuels is required to enable the production of sustainable fuels and to contribute to alleviating CO₂ emissions. In considering the conversion of CO₂, the initial step of adsorption and activation by the catalyst is crucial. In addressing this difficult problem, we have examined how nanoclusters of reducible metal oxides supported on TiO₂ can promote CO₂ activation. In this paper we present density functional theory (DFT) simulations of CO₂ activation on heterostructures composed of clean or hydroxylated extended rutile and anatase TiO₂ surfaces modified with chromia nanoclusters. Our results highlight that a metal oxide support modified with reducible metal oxide nanoclusters can activate CO₂, thus helping to overcome difficulties associated with the difficult first step in CO₂ conversion.