Machine learning thermodynamic perturbation theory offers accurate activation free energies at the RPA level for alkene isomerization in zeolites-Reference-Cited by-同舟云学术

Machine learning thermodynamic perturbation theory offers accurate activation free energies at the RPA level for alkene isomerization in zeolites

Published:2024 Issue: Volume: Page:
ISSN:2044-4753
Container-title:Catalysis Science & Technology
language:en
Short-container-title:Catal. Sci. Technol.

Author:

Rey Jérôme¹,Badawi Michael¹²^ORCID,Rocca Dario¹,Chizallet Céline³^ORCID,Bučko Tomáš⁴⁵^ORCID

Affiliation:

1. Laboratoire de Physique et Chimie Théoriques (LPCT), CNRS, Université de Lorraine, F-54000 Nancy, France

2. Laboratoire Lorrain de Chimie Moléculaire (L2CM), CNRS, Université de Lorraine, F-54000 Nancy, France

3. IFP Energies Nouvelles, Rond-Point de l'Échangeur de Solaize, BP3, 69360 Solaize, France

4. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University Bratislava, Ilkovičova 6, SK-84215 Bratislava, Slovakia

5. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská Cesta 9, SK-84236 Bratislava, Slovakia

Abstract

Thanks to Machine Learning Perturbation Theory, a combination of AIMD with RPA was made to accurately predict the activation energy of alkene isomerization into Brønsted acidic zeolite.

Funder

Agence Nationale de la Recherche

Agentúra na Podporu Výskumu a Vývoja

Agentúra Ministerstva Školstva, Vedy, Výskumu a Športu SR

European Commission

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CY/D4CY00548A

Reference85 articles.

1. The Activated Complex in Chemical Reactions

2. A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas

3. The exchange-correlation energy of a metallic surface

4. Accurate Bulk Properties from Approximate Many-Body Techniques

5. Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids