In this presentation we will tackle several classical misconceptions on basic kinetic concepts applied to catalysis.1 These “myths” have been known by more than a few researchers for a long time, but are still too commonly misinterpreted, misunderstood, misused, and worst of all, “mistaught”. Through the mathematical analysis of catalytic cycles and the use of graph theory2 we will shed light on the concepts of turn-over frequencies,3 rate-determining states,4 Sabatier's volcano,5 irreversible and quasi-equilibrium steps,1 the effect of the concentrations,5 and the importance of considering the cycle from an energy perspective. (1) Kozuch, S. Is There Something New Under the Sun? Myths and Facts in the Analysis of Catalytic Cycles. In Understanding Organometallic Reaction Mechanisms and Catalysis; Ananikov, V. P., Ed.; Wiley-VCH, 2014; pp 217–248. (2) Kozuch, S. Steady State Kinetics of Any Catalytic Network: Graph Theory, the Energy Span Model, the Analogy between Catalysis and Electrical Circuits, and the Meaning of “Mechanism.” ACS Catal. 2015, 5242–5255. (3) Kozuch, S.; Martin, J. M. L. “Turning Over” Definitions in Catalytic Cycles. ACS Catal. 2012, 2, 2787–2794. (4) Kozuch, S.; Shaik, S. How to Conceptualize Catalytic Cycles? The Energetic Span Model. Acc. Chem. Res. 2011, 44 (2), 101–110. (5) Kozuch, S.; Shaik, S. Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration. J. Phys. Chem. A 2008, 112 (26), 6032–6041.

Is there something new under the sun? Myths and facts in the analysis of catalytic cycles

251st National Meeting (2016)

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