Climate change due to the increase in global CO2 emissions has intensified the importance of not only reducing CO2 production but also utilizing it for the production of chemicals and fuels through catalytic CO2 conversion. The rational design of active and selective catalysts has critical importance towards the industrial application of these processes. In this thesis, a computational study was performed to investigate the mechanism of CO2 hydrogenation for producing of C1 hydrocarbons and gain an atomic-level understanding of the structure-activity relationships on the (111) surface of FeCo bimetallic catalysts, to guide the design of bimetallic catalysts based on first principles. In this thesis, the kinetics of elementary reactions of CO2 hydrogenation to C1 hydrocarbons on fcc-Co(111) and Fe-doped Co(111) [FeCo(111)] surfaces were compared using density functional theory (DFT). Our investigation revealed that the incorporation of Fe on the Co(111) surface slightly decreased the overall reaction rate despite promoting CO2 activation. The FeCo(111) surface slows down hydrogenation reactions due to the lower atomic H coverages and higher activation energies, attributed to the Lewis basic character of Fe atoms. Fe-doping primarily inhibits the removal of oxygen from cobalt surfaces. Consequently, Fe doping is expected to promote the formation of oxidic phases on the bimetallic FeCo catalysts during CO2 hydrogenation.