Increase in the CO2 emissions to the earth’s atmosphere has been a major concern due to its significant impact on global warming. Potential strategies like carbon capture, storage, and utilization have been explored to mitigate the effects of anthropogenic CO2. The current work focuses on the thermocatalytic conversion of CO2 to value-added chemicals like methanol which can be further upgraded to value-added hydrocarbons like olefins. The first part of the work focuses on converting CO2 to methanol on the metal-metal oxide catalyst. Cu along with metal oxide promoters, forming multicomponent catalysts such as Cu/ZnO/ZrO2/Al2O3 are known to enhance the catalytic properties and thus increase the yield of methanol. However, the effort to understand the surface structure of such catalysts is lacking. This is essential in understanding the origin of active sites and the pathways for methanol synthesis. In the present study, a bottom-up multiscale approach is employed by combining the atomistic to mesoscale level simulations with the experiments to identify the Cu/ZnO/ZrO2/Al2O3 catalyst structure under optimum reaction conditions for methanol synthesis. Cu (111) surface with mixed metal oxide cluster represented as inverse catalyst was modeled for the density functional theory (DFT) calculations. Mechanistic investigations of CO2 hydrogenation via the formate and carboxyl pathways were explored on Zr-Cu and Zn-Cu interfaces. The mechanistic investigations suggest that the Zr-Cu interface adsorbs CO2 more strongly than the Zn-Cu interface, while the activation energy barriers of the elementary reactions are lower on the Zn-Cu interface, suggesting the methanol formation on the Zn-Cu interface. The computational IR analyses of the formate, methoxy and methanol species at the Zn-Cu and Zr-Cu interfaces correlate with the experimental IR data suggesting the formation of the former two species on the Zr-Cu and the latter on the Zn-Cu interface respectively. This confirms that our computational catalyst model has certain features of the active sites observed in the experiments. In future work, refinement of the catalyst model will be made by employing the surface phase diagram and Wulff construction studies to understand the surface stability and morphology of the catalyst structure. Over this, the nature of active sites will be identified by mapping the computational IR spectra of key intermediate reaction species and the operando IR spectra to predict the overall catalyst structure under reaction conditions.