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

28 May 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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).


Computational Catalysis
Reaction networks
Energy Span Model
catalytic cycles
reaction mechanisms

Supplementary materials

TOF networks-SI


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