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

Matera, Sebastian; Schneider, William F.; Heyden, Andreas; Savara, Aditya

doi:10.1021/acscatal.9b01234

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

Journal Article · Thu Jun 13 00:00:00 EDT 2019 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.9b01234· OSTI ID:1542223

Matera, Sebastian ^[1]; ^[2]; ^[3]; ^[4]

Freie Universität, Berlin (Germany)
Univ. of Notre Dame, IN (United States)
Univ. of South Carolina, Columbia, SC (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Chemical kinetic modeling in heterogeneous catalysis is gaining ground 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 chronicles 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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation; Einstein Foundation Berlin

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1542223

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Vol. 9; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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