Multiscale Models in Heterogeneous Catalysis: Incorporating Dynamics into Reaction Kinetics

22 December 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Modern operando spectroscopy and microscopy, and kinetic investigations have provided qualitative evidence for active site dynamics, catalyst surface dynamics, and charge transport. On the macroscale, intraparticle and interparticle mass and heat transfer can be tuned to optimise selectivity over heterogeneous catalysts. On the microscale, adsorbate-induced restructuring, adsorbate mobility, surface composition, oxidation states, charge transport, bandgap, and the degree of coordination of the active site have been identified for controlling product selectivity. There exist, however, limited physics-based and data-driven multiscale models that can assimilate these qualitative descriptors in an integrated manner to extract quantitative catalyst activity, stability, and product selectivity descriptors. A multiscale model, which describes the evolution of gas species, adspecie accumulation due to reactivity, stability, lifetime, and mobility, charge transport involving electrons and holes, heat transfer for non-isothermal conditions due to reaction exothermicity, and the changing catalyst states is provided. Dynamical effects are included in these models to bridge the gap between laboratory-scale studies and industrial technical reactors.


multiscale model
kinetic theory


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.