Mechanisms of CO2 reduction into CO and formic acid on Fe (100): a DFT study

Abstract Understanding the mechanism of CO 2 reduction on iron is crucial for design more efficient and cheaper electrocatalyst conversion. In present study, we have employed spin-polarized density functional theory calculations within generalized gradient approximation (DFT-GGA) to elucidate into carbon monoxide formic acid Fe (100) facet. We also sort understand transformations other isomers adsorbed as earlier mechanistic studies are centred C 2v geometry alone not possible conformations i.e., flip-C Cs modes. Two alternative routes were considered direct dissociation against hydrogen-assisted transformation through formate carboxylate acid. Our results show that in mode precursor formation both products Both challenging kinetically thermodynamically compared mode. The favoured over via reverse water gas shift reaction (100). will proceed intermediate since a stable whose thermodynamically. Graphic abstract