Fermi-Based Kinetic Model for the Sabatier Reaction: Sabatier Principle and Beyond It

Turaeva, Nigora [Webster University, Saint Louis, MO (United States)] (ORCID:0000000342941717); Yablonsky, Gregory [Washington University in Saint Louis, MO (United States)]; Fushimi, Rebecca [Idaho National Laboratory (INL), Idaho Falls, ID (United States)] (ORCID:0000000275700234)

doi:10.1021/acs.jpcc.5c00099

DOE OSTI · 2575545

Fermi-Based Kinetic Model for the Sabatier Reaction: Sabatier Principle and Beyond It

Turaeva, Nigora [Webster University, Saint Louis, MO (United States)] (ORCID:0000000342941717)·Yablonsky, Gregory [Washington University in Saint Louis, MO (United States)]·Fushimi, Rebecca [Idaho National Laboratory (INL), Idaho Falls, ID (United States)] (ORCID:0000000275700234)

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Abstract

The CO 2 methanation reaction (aka the Sabatier reaction) is one of the important carbon utilization technologies to reduce atmospheric greenhouse gases. In this study, kinetic modeling of the Sabatier reaction proceeding via the CO route has been presented by considering weak and strong chemisorption concepts rooted in electronic theory. Based on the single-route mechanism of the Sabatier reaction, the dependence of the reaction rate on the position of the catalyst Fermi level with respect to the antibonding states of the reagent (CO 2 ) and the product (CH 4 ), is demonstrated with the classic Sabatier volcano-shape. Furthermore, the model was applied to explain experimental results of reaction rates for Ni- and Ru-based catalytic systems and to understand origin of enhancement of turnover frequencies established for dynamic catalysis.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY TAP reactor adsorption catalysis catalysts chemical reactions desorption reaction rates temporal analysis of products

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Turaeva, Nigora [Webster University, Saint Louis, MO (United States)] (ORCID:0000000342941717), Yablonsky, Gregory [Washington University in Saint Louis, MO (United States)], Fushimi, Rebecca [Idaho National Laboratory (INL), Idaho Falls, ID (United States)] (ORCID:0000000275700234). 2025-04-09. Fermi-Based Kinetic Model for the Sabatier Reaction: Sabatier Principle and Beyond It. https://doi.org/10.1021/acs.jpcc.5c00099

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