Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis

Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide qualitatively or even quantitatively accurate prediction of real-world behavior because of new advances in the physical and chemical representations of catalytic systems, estimation of relevant kinetic parame...

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Bibliographic Details
Published in:ACS catalysis 2019-08, Vol.9 (8), p.6624-6647
Main Authors: Matera, Sebastian, Schneider, William F, Heyden, Andreas, Savara, Aditya
Format: Article
Language:English
Subjects:
Bayesian Statistics
cluster expansions
density functional theory
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
kinetic Monte Carlo
Kinetics
modeling
multiscale modeling
uncertainty
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Summary:Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide qualitatively or even quantitatively accurate prediction of real-world behavior because of new advances in the physical and chemical representations of catalytic systems, estimation of relevant kinetic parameters, and capabilities in kinetic modeling. This Perspective describes current trends and future areas of advancement in chemical kinetic modeling, simulation, and parameter estimation: ranging from elementary step calculations to multiscale modeling to the role of advanced statistical methods for incorporating uncertainties in predictions. Multiple new or growing methodologies are covered, examples are provided, and forward-looking topics for advancement are noted.
ISSN:2155-5435
2155-5435
DOI:10.1021/acscatal.9b01234