Hydrogen is a promising candidate to replace gasoline as a fuel in vehicles. Hydrogen has a high energy density and its combustion is a �zero emission� process that emits no greenhouse gases. However, its volumetric energy density when compressed is only about 1/6 of gasoline. Efforts are being made to find materials with high adsorption that would store hydrogen in P-T conditions that are practical for automotive applications.Metal Organic frameworks (MOFs) are a family crystalline materials consisting of metal ions linked by organic ligands that attract attention as potential hydrogen storage materials, due to their high surface area and tunable building blocks. Together with our experimental collaborators, we seek to devise new MOFs with increased hydrogen adsorption, by introducing unsaturated metallic centers into their ligands to serve as adsorption sites.To understand the adsorption interactions we utilize clusters models representing the hydrogen and MOF-ligand system. Adsorption interactions are analyzed by their decomposition into fundamental components of charge-transfer, polarization and dispersion � on a series of small model systems. Next, we study the adsorption abilities of metallated MOFs already reported in the literature and identify certain systems that have greater potential of increased hydrogen adsorption. These systems are studied in greater detail in order to find the optimal metal/ligand combination to maximize hydrogen adsorption capabilities. Also, the sensitivity of these systems to the presence of solvent molecules is studied.

Increasing the hydrogen adsorption of MOFs: From principles to practice

248th National Meeting (2014)

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