Assessment of the Catalytic Performance of a Heterogeneous Fe2C Catalyst in the Formation of Multicarbon Products from Carbon Dioxide

Iron-based catalysts provide an enormous scope in the development of economical and sustainable technologies. To develop environmentally benign and economically affordable catalysts for carbon dioxide mitigation, an extensive periodic density functional theory (DFT) study was performed on the Fe2C catalyst. The mechanistic study reveals that CO2 hydrogenation is energetically more preferred than CO hydrogenation. This study describes an attractive catalytic performance of the Fe2C catalyst that efficiently catalyzes the C–C cross-coupling reaction between formaldehyde and alcohol to get higher derivatives of alcohol and further facilitates the dehydration of alcohols to the corresponding alkenes. The findings of this DFT study could be useful to synthesize higher derivatives of alkanes, alkenes, and alcohols from carbon dioxide using the Fe2C catalyst.