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- W1970831945 abstract "We investigated the concept “charge-polarized coordination spaces” in porous coordination polymers to increase the adsorption of H2. Ab initio calculations were performed to investigate the H2-adsorption capabilities of organic ligands. The adsorption energy of a pyrazine−carboxylate ligand (2.4 kcal/mol), relevant to a coordination polymer with a pillared layer structure, was found to be larger than that obtained by van der Waals interactions alone. An ab initio energy decomposition analysis showed that the stabilization arose mainly from the electronic polarization of H2. We therefore propose a concept of “charge-polarized spaces” to promote polarization. Under the dipolar electric field created by ideal charge-polarized spaces, the adsorption energy markedly increased to 5−8 kcal/mol, which is in the ideal energy range for H2 adsorption in storage materials. Charge-neutral ligands can also provide electrostatically polarized spaces. Although the binding energy decreases to around 2 kcal/mol, the H2 polarization effect still increases the adsorption energy. The charge-polarized and electrostatically polarized spaces are therefore an important direction for molecular design of H2 storage materials." @default.
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- W1970831945 date "2009-04-17" @default.
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- W1970831945 title "Charge-Polarized Coordination Space for H<sub>2</sub> Adsorption" @default.
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- W1970831945 doi "https://doi.org/10.1021/cm802566z" @default.
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