Understanding Catalyst ‘Volcano’ Dependence Through Fermi-Level Controlled Kinetics Using Electronic Theory

Turaeva, Nigora; Yablonsky, Gregory; Fushimi, Rebecca

doi:10.3390/e26121029

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Understanding Catalyst ‘Volcano’ Dependence Through Fermi-Level Controlled Kinetics Using Electronic Theory

Turaeva, Nigora·Yablonsky, Gregory·Fushimi, Rebecca

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Abstract

The ubiquitous two-step Michaelis–Menten and Temkin–Boudart reaction mechanisms are extended to include the influence of the catalyst electronic subsystem in a 5-step mechanism. The resulting kinetic equation provides an alternative explanation for the well-known volcano-shaped dependence found in catalysis. The equilibrium constants of fast electronic steps are highlighted for their influence on adsorption and desorption through the relative concentration of charged versus neutral intermediates. This generalized concept can be widely applied to determine the optimal catalyst, based on the Fermi level of the material, for reactions proceeding via this universal reaction.

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25 ENERGY STORAGE 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION Fermi level catalysis kinetics volcano-shape

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Turaeva, Nigora, Yablonsky, Gregory, Fushimi, Rebecca. 2024-11-28. Understanding Catalyst ‘Volcano’ Dependence Through Fermi-Level Controlled Kinetics Using Electronic Theory. https://doi.org/10.3390/e26121029

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