Work

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

Year: 2024

Type: article

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.

Source: Entropy

DOI: 10.3390/e26121029

Authors: Nigora Turaeva, Gregory Yablonsky, Rebecca Fushimi

Institutions: Webster University, Washington University in St. Louis, Idaho National Laboratory

Language: English

Topic: Catalytic Processes in Materials Science

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,955

Funders: U.S. Department of Energy, Idaho Operations Office, U.S. Department of Energy, Laboratory Directed Research and Development