ArticleACS physical chemistry Au2022
Toward Computing Accurate Free Energies in Heterogeneous Catalysis: a Case Study for Adsorbed Isobutene in H-ZSM-5.
Article in ACS physical chemistry Au, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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The trial behind it
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Who cites it
5 citing papers in PubMed.
- Accurate and Efficient Description of Acidic Zeolites with Plane-Wave Density Functional Theory Using Range-Separated Hybrid Functionals.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- The Operando Nature of Isobutene Adsorbed in Zeolite H-SSZ-13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy.Angewandte Chemie (International ed. in English) · 2025Article
- Studying the adsorption of emerging organic contaminants in zeolites with dispersion-corrected density functional theory calculations: From numbers to recommendations.ChemistryOpen · 2024Article
- Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations.ACS catalysis · 2023Review
- Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2023Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Herein, we propose a novel computational protocol that enables calculating free energies with improved accuracy by combining the best available techniques for enthalpy and entropy calculation. While the entropy is described by enhanced sampling molecular dynamics techniques, the energy is calculated using ab initio methods. We apply the method to assess the stability of isobutene adsorption intermediates in the zeolite H-SSZ-13, a prototypical problem that is computationally extremely challenging in terms of calculating enthalpy and entropy. We find that at typical operating conditions for zeolite catalysis (400 °C), the physisorbed π-complex, and not the tertiary carbenium ion as often reported, is the most stable intermediate. This method paves the way for sampling-based techniques to calculate the accurate free energies in a broad range of chemistry-related disciplines, thus presenting a big step forward toward predictive modeling.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.