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Quantum Nature in the Interaction of Molecular Hydrogen with Porous Materials: Implications for Practical Hydrogen Storage
journal contribution
posted on 2020-03-06, 18:04 authored by Srimanta Pakhira, Jose L. Mendoza-CortesThe
storage of hydrogen (H2) is of economic and ecological
relevance, because it could potentially replace petroleum-based fuels.
However, H2 storage at mild condition remains one of the
bottlenecks for its widespread usage. In order to devise successful
H2 storage strategies, there is a need for a fundamental
understanding of the weak and elusive hydrogen interactions at the
quantum mechanical level. One of the most promising strategies for
storage at mild pressure and temperature is physisorption. Porous
materials are specially effective at physisorption, however the process
at the quantum level has been under-studied. Here, we present quantum
calculations to study the interaction of H2 with building
units of porous materials. We report 240 H2 complexes made
of different transition metal (Tm) atoms, chelating ligands, spins,
oxidation states, and geometrical configurations. We found that both
the dispersion and electrostatics interactions are the major contributors
to the interaction energy between H2 and the transition
metal complexes. The binding energy for some of these complexes is
in the range of at least 10 kJ/mol for many interactions sites, which
is one of these main requirements for practical H2 storage.
Thus, these results are of a fundamental nature for practical H2 storage in porous materials.