First-principles kinetic modeling in heterogeneous catalysis: an industrial 
perspective on best-practice, gaps and needs

Sabbe, Maarten K.; Reyniers, Marie-Françoise; Reuter, Karsten

doi:/10.1039/C2CY20261A

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First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

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Sabbe, M. K., Reyniers, M.-F., & Reuter, K. (2012). First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs. Catalysis Science & Technology, 2(10), 2010-2024. doi:/10.1039/C2CY20261A.

Cite as: https://hdl.handle.net/21.11116/0000-000A-D346-9

Abstract

Electronic structure calculations have emerged as a key contributor in modern heterogeneous catalysis research, though their application in chemical reaction engineering remains largely limited to academia. This perspective aims at encouraging the judicious use of first-principles kinetic models in industrial settings based on a critical discussion of present-day best practices, identifying existing gaps, and defining where further progress is needed.