Unifying thermochemistry concepts in computational heterogeneous catalysis

Thermophysical properties of adsorbates and gas-phase species define the free energy landscape of heterogeneously catalyzed processes and are pivotal for an atomistic understanding of the catalyst performance.

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Bibliographic Details
Published in:Chemical Society reviews 2025-01
Main Authors: Kreitz, Bjarne, Gusmão, Gabriel S., Nai, Dingqi, Sahoo, Sushree Jagriti, Peterson, Andrew A., Bross, David H., Goldsmith, C. Franklin, Medford, Andrew J.
Format: Article
Language:English
Online Access:Get full text
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Summary:Thermophysical properties of adsorbates and gas-phase species define the free energy landscape of heterogeneously catalyzed processes and are pivotal for an atomistic understanding of the catalyst performance.
ISSN:0306-0012