Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics

Matera, Sebastian; Maestri, Matteo; Cuoci, Alberto; Reuter, Karsten

doi:10.1021/cs501154e

Title:: Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics
Author(s):: Matera, Sebastian; Maestri, Matteo; Cuoci, Alberto; Reuter, Karsten
Journal title:: ACS Catalysis
Year:: 2014
Journal issue:: 11
Pages contribution:: 4081-4092
Fulltext / DOI:: doi:10.1021/cs501154e
Publisher:: American Chemical Society (ACS)
Date of publication:: 07.11.2014
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