Dual-Site Model for Ab Initio Calculations of Gibbs Free Energies and Enthalpies of Adsorption: Methane in Zeolite Mobile Five (H-MFI)
Author:
Affiliation:
1. Institute of Chemistry, Humboldt-Universitaät zu Berlin, Unter den Linden 6, 10099Berlin, Germany
2. University of Tartu, Institute of Chemistry, Ravila 14a, 50411Tartu, Estonia
Funder
European Regional Development Fund
Deutsche Forschungsgemeinschaft
European Cooperation in Science and Technology
Fonds der Chemischen Industrie
Haridus- ja Teadusministeerium
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c03302
Reference42 articles.
1. Ab Initio Calculations for Molecule–Surface Interactions with Chemical Accuracy
2. Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations
3. Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram
4. Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects
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