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

Density functional theory modelling has been used to design Mo and W-based catalysts MoIII( t Bu)(CO) and WIII( t Bu)(CO) for CO 2 hydrogenation and HCOOH dehydrogenation, which are bio-mimics of the active site of formate dehydrogenase. Based on DFT calculations, the molybdenum and tungsten based c...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2019-10, Vol.21 (38), p.2137-2138
Hauptverfasser:	Shiekh, Bilal Ahmad, Kaur, Damanjit, Kumar, Sourav
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