☆ 4.6 Article

Modelling the interaction of molecular hydrogen with lithium-doped hydrogen storage materials

CHEMICAL PHYSICS LETTERS (2008)

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CHEMICAL PHYSICS LETTERS
卷 467, 期 1-3, 页码 126-130

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DOI: 10.1016/j.cplett.2008.10.081

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Chemistry, Physical Physics, Atomic, Molecular & Chemical

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  1. Australian Partnership for Advanced Computing (APAC) National Facility Merit Allocation Grant

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Density functional theory (DFT) and ab initio methods are used to investigate the interaction of one, two and three hydrogen molecules with Li+-doped benzene, a model for lithium-doped carbon-based and metal organic framework materials. MO5-2X is found to be the best DFT method considered, reproducing MP2 and CCSD(T)H-2 binding energies to Li+-doped benzene. The MO5-2X results also agree with H-2 binding energies previously obtained in an extended model of Li atom-doped MOF-5. These calculations suggest H-2 binding in Li-doped materials is, primarily, a local interaction, implying that model compounds can be used to describe these systems. (C) 2008 Published by Elsevier B.V.

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