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Issue 10, 2012
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First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

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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.

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

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Publication details

The article was received on 25 Apr 2012, accepted on 21 Jun 2012 and first published on 25 Jun 2012


Article type: Perspective
DOI: 10.1039/C2CY20261A
Citation: Catal. Sci. Technol., 2012,2, 2010-2024
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    First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

    M. K. Sabbe, M. Reyniers and K. Reuter, Catal. Sci. Technol., 2012, 2, 2010
    DOI: 10.1039/C2CY20261A

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