A computational study on ligand assisted vs. ligand participation mechanisms for CO2 hydrogenation: importance of bifunctional ligand based catalysts

2019 ◽  
Vol 21 (7) ◽  
pp. 3932-3941 ◽  
Author(s):  
Shyama Charan Mandal ◽  
Kuber Singh Rawat ◽  
Biswarup Pathak
Keyword(s):  
Computational Study ◽  
Hydrogenation Reaction ◽  
Co2 Hydrogenation ◽  
Bifunctional Ligand ◽  
Participation Mechanisms

Bifunctional aminomethyl based Mn(i) catalysts favour a revised Noyori type mechanism for the CO2 hydrogenation reaction.

scholarly journals Revisiting Catalytic Cycles: A Broader View Through the Energy Span Model

2020 ◽  
Author(s):  
Diego Garay-Ruiz ◽  
Carles Bo
Keyword(s):  
Catalytic Reaction ◽  
Reaction Mechanisms ◽  
Computational Study ◽  
Reaction Network ◽  
Co2 Hydrogenation ◽  
Level Of Detail ◽  
Reaction Pathways ◽  
Catalytic Systems ◽  
Computational Code ◽  
Catalytic Cycles

<div><div><div><p>The computational study of catalytic processes allows discovering really intricate and detailed reaction mechanisms that involve many species and transformations. This increasing level of detail can even result detrimental when drawing conclusions from the computed mechanism, as many co-existing reaction pathways can be in close com- petence. Here we present a reaction network-based implementation of the energy span model in the form of a computational code, gTOFfee, capable of dealing with any user-specified reaction network. This approach, compared to microkinetic simulations, enables a much easier and straightforward analysis of the performance of any catalytic reaction network. In this communication, we will go through the foundations and appli- cability of the underlying model, and will tackle the application to two relevant catalytic systems: homogeneous Co-mediated propene hydroformylation and heterogeneous CO2 hydrogenation over Cu(111).</p></div></div></div>

Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over Mn(I)-PNP catalyst: A computational study

2021 ◽  
Author(s):  
Shyama Charan Mandal ◽  
Biswarup Pathak
Keyword(s):  
Density Functional Theory ◽  
Co2 Capture ◽  
Density Functional ◽  
Computational Study ◽  
Co2 Hydrogenation ◽  
Dft Studies ◽  
Functional Theory ◽  
Preferential Pathways

CO2 hydrogenation to CH3OH is a crucial conversion for several purposes. Density functional theory (DFT) studies have been performed to explore the mechanistic pathways of newly reported CO2 capture and...

scholarly journals Modelling the CO2 hydrogenation reaction over Co, Ni and Ru/Al2O3

2019 ◽  
Vol 375 ◽  
pp. 193-201 ◽  
Author(s):  
Robin Mutschler ◽  
Emanuele Moioli ◽  
Andreas Züttel
Keyword(s):  
Hydrogenation Reaction ◽  
Co2 Hydrogenation

Microstructure and catalytic properties of Fe3O4/BN, Fe3O4(Pt)/BN, and FePt/BN heterogeneous nanomaterials in CO2 hydrogenation reaction: Experimental and theoretical insights

2021 ◽  
Vol 402 ◽  
pp. 130-142
Author(s):  
Anton S. Konopatsky ◽  
Konstantin L. Firestein ◽  
Nikolai D. Evdokimenko ◽  
Alexander L. Kustov ◽  
Viktor S. Baidyshev ◽  
...  
Keyword(s):  
Catalytic Properties ◽  
Hydrogenation Reaction ◽  
Co2 Hydrogenation

Metal-ligand bifunctional based Mn-catalysts for CO2 hydrogenation reaction

2019 ◽  
Vol 468 ◽  
pp. 109-116 ◽  
Author(s):  
Kuber Singh Rawat ◽  
Priyanka Garg ◽  
Preeti Bhauriyal ◽  
Biswarup Pathak
Keyword(s):  
Hydrogenation Reaction ◽  
Co2 Hydrogenation ◽  
Metal Ligand
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