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In this paper we study how the methane adsorption properties of the ionic MOF-5 are derived from the local structure of its coordinated metal-cluster. Density functional theory is used to study the adsorption process and identify the key interactions which drive it at ambient temperatures. A detailed adsorption model which represents the adsorption process is derived and used to extract thermodynamic properties from previously reported adsorption isotherms. We find that after adsorption of a single molecule to the face of the metal cluster, a nanostructured surface is formed which enables adsorption of additional CH4 molecules at reduced entropic penalty thanks to on-surface hopping motions and retention of significant translational freedom. Binding of the CH4 molecules to the MOF is dominated by electrostatic interactions with negatively charged carboxylate groups, while CH4–CH4 dispersion interactions are important only at high pressures. Last, the MOF-specific adsorption model is compared against the s...

Methane Storage: Molecular Mechanisms Underlying Room-Temperature Adsorption in Zn4O(BDC)3 (MOF-5)

Methane Storage: Molecular Mechanisms Underlying Room-Temperature Adsorption in Zn₄O(BDC)₃ (MOF-5)