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Computational Investigation of Adsorption of Molecular Hydrogen on Lithium-Doped Corannulene

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Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843, and Air Force Research Laboratory, Energy Storage & Thermal Sciences Branch, Wright−Patterson Air Force Base, Ohio 45433
Cite this: J. Phys. Chem. B 2006, 110, 45, 22532–22541
Publication Date (Web):October 13, 2006
Copyright © 2006 American Chemical Society

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    Density functional theory and classical molecular dynamics simulations are used to investigate the prospect of lithium-doped corannulene as adsorbent material for H2 gas. Potential energy surface scans at the level of B3LYP/6-311G(d,p) show an enhanced interaction of molecular hydrogen with lithium-atom-doped corannulene complexes with respect to that found in undoped corannulene. MP2(FC)/6-31G(d,p) optimizations of 4H2−(Li2−C20H10) yield H2 binding energies of −1.48 kcal/mol for the H2−Li interaction and −0.92 kcal/mol for the H2−C interaction, whereas values of −0.94 and −0.83 kcal/mol were reported (J. Phys. Chem. B2006, 110, 7688−7694) for physisorption of H2 on the concave and the convex side of corannulene using MP2(full)/6-31G(d), respectively. Classical molecular dynamics simulations predict hydrogen uptakes in Li-doped corannulene assemblies that are significantly enhanced with respect to that found in undoped molecules, and the hydrogen uptake ability is dependent on the concentration of lithium dopant. For the Li6−C20H10 complex, a hydrogen uptake of 4.58 wt % at 300 K and 230 bar is obtained when the adsorbent molecules are arranged in stack configurations separated by 6.5 Å, and with interlayer distances of 10 Å, hydrogen uptake reaches 6.5 wt % at 300 K and 215 bar.

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     Department of Chemical Engineering, Texas A&M University.

     Air Force Research Laboratory, Energy Storage & Thermal Sciences Branch, Wright-Patterson Air Force Base.


     Corresponding author. E-mail:  [email protected].

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