Machine learning potential for modelling H<sub>2</sub> adsorption/diffusion in MOFs with open metal sites
Shan-Ping Liu(École Nationale Supérieure de Chimie de Montpellier), Romain Dupuis(École Nationale Supérieure de Chimie de Montpellier), Dong Fan(École Nationale Supérieure de Chimie de Montpellier), Salma Benzaria(King Abdullah University of Science and Technology), Mickaële Bonneau(King Abdullah University of Science and Technology), Prashant M. Bhatt(King Abdullah University of Science and Technology), Mohamed Eddaoudi(King Abdullah University of Science and Technology), Guillaume Maurin(École Nationale Supérieure de Chimie de Montpellier)
Cited by 66Open Access
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.
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