Metal–organic frameworks (MOFs) are a class of porous crystalline compounds consisting of metal-containing units linked with organic ligands. Charged metal ions in these materials can act as binding sites and have strong interactions with small gas molecules. This can serve as an efficient method to store and transport hydrogen (H2) gas, which has been an important issue due to the search for a more viable energy carrier in today’s growing environmentally conscious climate. Two isostructural series of MOFs have been studied experimentally due to their ease of synthesis, potentially low cost, and high H2 adsorption affinity. These MOFs contain organic linkers consisting of carboxylate and hydroxyl substituents, and a high density of metal cations (e.g., Ni, Co, Mg, Fe), making them an ideal platform for hydrogen adsorption. This work discusses the computational study of H2 adsorption in certain analogues of the M2(dobdc) (dobdc4– = 2,5-dioxido-1,4-benzenedicarboxylate) and M2(m-dobdc) (m-dobdc4– = 4,6-dioxido-1,3-benzenedicarboxylate) series to elucidate the H2 adsorption mechanism and binding sites in the respective materials. The simulations were performed on a multicellular model of the MOF consisting of Lennard-Jones (LJ) ε and σ parameters to account for van der Waals interactions, partial charges for electrostatic interactions, and point polarizabilities for induced dipole interactions. Grand Canonical Monte Carlo (GCMC) simulations of H2 adsorption were performed at 77 and 87 K and pressures up to 1 bar. These simulations were run with both nonpolarizable and polarizable models for H2 to examine the role of induced dipole effects on H2 adsorption in these materials. The calculated adsorption isotherms and enthalpies were compared with the corresponding experimental data.

Simulations of hydrogen adsorption at open-metal binding sites in metal-organic frameworks

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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