Predictive-quality surface reaction chemistry in real reactor models: Integrating first-principles kinetic monte carlo simulations into computational fluid dynamics

ACS Catalysis

Volumn 4, Issue 11, 2014, Pages 4081-4092

  Matera, Sebastian ^a   Maestri, Matteo ^b   Cuoci, Alberto ^b   Reuter, Karsten ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b POLITECNICO DI MILANO   (Italy)

Author keywords

CO oxidation; computational fluid dynamics; first principles kinetic Monte Carlo; heterogeneous catalysis; multiscale modeling

Indexed keywords

CATALYSIS;

CO OXIDATION; FIRST-PRINCIPLES KINETIC MONTE CARLO; MULTI-SCALE MODELING; QUALITY SURFACES; REACTION CHEMISTRY; REACTOR MODELS;

COMPUTATIONAL FLUID DYNAMICS;

EID: 84909965964     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs501154e     Document Type: Article

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