Electro-catalytic reduction of carbon dioxide to value-added fuel conversion is one of the most challenging technologies available for mitigating environmental problems. Here, we report CO2 reduction on a series of six selected doped and undoped Ti2O4 and Zr2O4 nanoparticles to explore the activation and reduction of CO2 to formic acid. To tune the electronic structure and activation process, we doped transition metal (M = Cr, Mo, W) into Ti2O4 and Zr2O4 nanoparticles. Various parameters like adsorption energy, binding energy, projected density of states (PDOS), Mulliken charges, charge density geometric properties, and molecular dynamics were analyzed using density functional theory (DFT). Highest adsorption is associated with Mo and W-doped systems and the lowest by Cr. Only Mo and W doped nanoparticles are able to activate CO2. Molecular dynamics studies also revealed that CO2 is strongly adsorbed on TiMoO4, TiWO4, ZrMoO4, and ZrWO4 and is retained without migration. These findings are immensely important, providing new ideas for the design of M@Ti2O4 and M@Zr2O4 cluster catalysts for the conversion of CO2 into valuable fuels.
Khatun et al. (Mon,) studied this question.