Machine learning potential for modelling H<sub>2</sub> adsorption/diffusion in MOFs with open metal sites
Shan-Ping Liu, Romain Dupuis, Dong Fan, Salma Benzaria, Mickaële Bonneau, Prashant M. Bhatt, Mohamed Eddaoudi, Guillaume Maurin
Abstract
Machine learning potential is required to accurately describe the interactions between the challenging H 2 molecules and metal organic frameworks containing open metal sites.
Topics & Concepts
AdsorptionMetal-organic frameworkMetalDiffusionMoleculeOrganic moleculesComputer scienceMaterials scienceChemical physicsNanotechnologyChemistryArtificial intelligencePhysical chemistryPhysicsOrganic chemistryThermodynamicsMetallurgyMetal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials ScienceCovalent Organic Framework Applications