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Hydrogen is deemed as an attractive energy carrier alternative to fossilfuels, and it is required to store for many applications. Physisorption is oneof the promising ways to store H$_2$ for its practical applications. CovalentOrganic Frameworks (COFs) are promising candidates for H$_2$-storage due tohigh porosity, surface area and tunable characteristics. To improve thehydrogen physisorption in the COFs, the chelation of transition metals (TM) inthe building blocks of the framework has been studied by using firstprinciple-based density functional theory (DFT) method. Here, we report total96 H$_2$ complexes made of six different COF linkers and chelated with the Sc,Ti and V atoms interacting with up to H$_2$ molecules. The molecularinteractions between physisorption H$_2$ and these Sc-, Ti- and V-chelatedlinkers have been explored in detail. The binding enthalpy of the mostcomplexes is higher than ~10 kJ/mol, which is the basic requirement forpractical H$_2$-storage. In the total interaction energy (between physisorptionH$_2$ and chelated linkers), the dispersion and electrostatic interactions aredominant. This study is essential in finding out the more efficient COF linkersfor practical H$_2$ storage. It can also help to improve the uptake of existingporous materials for H$_2$ storage. The present study paves a way to designtransition metal chelated COFs for an effective H$_2$-storage and the knowledgegained from this study is expected to provide some inspiration for developingthe corresponding experiments.

A Theoretical and Computational Study of H$_2$ Physisorption on Covalent  Organic Framework Linkers and Metalated Linkers: A Strategy to Enhance  Binding Strength