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Updated: Mar 11, 2026
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols
Ehud Tsivion1,2, Srimukh Prasad Veccham1, Martin Head-Gordon1,3
1Department of Chemistry, University of California, Berkeley, CA, 94720, USA.
Abstract:
Insertion of open metal sites (OMS) into metal-organic frameworks (MOFs) is a promising strategy for preparation of physical adsorbents that enable H2 storage at room temperature. Density functional theory (DFT) calculations are reported on a promising paradigm for adsorption of multiple hydrogen molecules to a single OMS attached to an MOF linker via a catechol or thiocatechol. The interactions between adsorbed H2 and the OMS are characterized with special attention to their degrees of freedom and thermal properties. By combining the present calculations with experimental data, some of these materials are predicted to have usable capacities close to the Department of Energy (DOE) 2020 target of 40 gr L-1 marking them as important synthetic targets. Surprisingly, calculations suggest that a Ca-catechol OMS retains the ability to bind up to two hydrogens even in the presence of residual solvent.
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