Catalysis Science & Technology Blog

First-principles kinetic modeling in heterogeneous catalysis

This Perspective article by Reuter et al. focuses on the use of theoretical simulation tools based on ab initio calculations in heterogeneous catalysis –which to date have been rarely utilised by industry.   The first half of the review covers state-of-the-art first principles-based kinetic modeling to encourage more widespread application in industry, the latter half then identifies the shortfalls of the modeling and attempts to identify areas in which more progress is needed.

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First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
Maarten K. Sabbe, Marie-Françoise Reyniers and Karsten Reuter
Catal. Sci. Technol., 2012, Advance Article
DOI: 10.1039/C2CY20261A

Also of interest may be:

A first-principles theoretical approach to heterogeneous nanocatalysis
Fabio R. Negreiros, Edoardo Aprà, Giovanni Barcaro, Luca Sementa, Stefan Vajda and Alessandro Fortunelli
Nanoscale, 2012, 4, 1208–1219
DOI: 10.1039/C1NR11051A