Potential Energy Surface-Based Descriptors for Nanoporous Materials and its Applications to Classification and CO2 Gas Adsorption into Zeolites

Author:

Nieto-Draghi Carlos1ORCID,Creton Benoit1ORCID,Martin Xavier1,Chaniot Johan2,Moreaud Maxime2ORCID

Affiliation:

1. IFP Energies nouvelles, 1 et 4 Avenue de Bois Préau, Rueil-Malmaison 92852, France

2. IFP Energies nouvelles, Rond-point de l’échangeur de Solaize, BP 3, Solaize 69360, France

Funder

Agence Nationale de la Recherche

Publisher

American Chemical Society (ACS)

Reference152 articles.

1. International Zolite Association. Database of zeolite structures. http://www.iza-structure.org/databases/ (accessed 04 22, 2022).

2. The Cambridge Crystallographic Data Centre. Database of solid structures. https://www.ccdc.cam.ac.uk/ (accessed 04 22, 2022).

3. Structure–property relationships of porous materials for carbon dioxide separation and capture

4. Hypothetical yet effective: Computational identification of high-performing MOFs for CO2 capture

5. MaterialsAtlas.org: a materials informatics web app platform for materials discovery and survey of state-of-the-art

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