Biomimetic heterobimetallic architecture of Ni(ii) and Fe(ii) for CO hydrogenation in aqueous media. A DFT study.

In this work, density functional theory has been employed to design a heterobimetallic catalyst of Ni(ii) and Fe(ii) for the effective CO hydrogenation to HCOOH. Based on computational results, our newly designed catalyst is found to be effective for such conversion reactions with free energy as low as 14.13 kcal mol for the rate determining step. Such a low value of free energy indicates that the NiFe heterobimetallic catalyst can prove to be very efficient for the above said conversion. Moreover, the effects of ligand substitutions at the active metal center and the effects due to various spin states are also explored, and can serve as a great tool for the rational design of NiFe catalyst for CO hydrogenation.