Bio-mimetic self-assembled computationally designed catalysts of Mo and W for hydrogenation of CO2/dehydrogenation of HCOOH inspired by the active site of formate dehydrogenase

Literature Information

Publication Date 2019-09-10
DOI 10.1039/C9CP03406D
Impact Factor 3.676
Authors

Bilal Ahmad Shiekh, Damanjit Kaur, Sourav Kumar


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Abstract

Density functional theory modelling has been used to design Mo and W-based catalysts MoIII(tBu)(CO) and WIII(tBu)(CO) for CO2 hydrogenation and HCOOH dehydrogenation, which are bio-mimics of the active site of formate dehydrogenase. Based on DFT calculations, the molybdenum and tungsten based complexes are good catalysts in the +3 oxidation state for CO2 hydrogenation with free energies of 24.03 and 21.31 kcal mol−1, respectively. Such a low barrier indicates that our newly designed Mo and W-based complexes are very efficient for CO2 hydrogenation or HCOOH dehydrogenation catalysis. Overall, our computational results provide in depth insights that can serve as a great tool for the design and development of new and efficient molybdenum and tungsten based catalysts for CO2 hydrogenation or HCOOH dehydrogenation.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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