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

preprint
submitted on 26.05.2020 and posted on 28.05.2020 by Diego Garay-Ruiz, Carles Bo

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).

History

Email Address of Submitting Author

cbo@iciq.cat

Institution

ICIQ

Country

Spain

ORCID For Submitting Author

0000-0001-9581-2922

Declaration of Conflict of Interest

No conflicts of interest

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