Abstract
Ab initio calculations based on the second-order Moller-Plesset perturbation theory (MP2) were used to investigate the interaction of molecular hydrogen with alkyl lithium organometallic compounds. It is found that lithium in organolithium structures attracts hydrogen molecule with a binding energy of about 0.1 eV. The calculations also show that organolithium compounds bind strongly with graphitic nanostructures. Therefore, these carbon based nanostructures functionalized with organolithium compounds can be effectively used for storage of molecular hydrogen. Energetics and mechanisms for achieving high weight percent hydrogen storage in organolithium based nanostructures are discussed.
Original language | English |
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Pages (from-to) | 150-154 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 436 |
Issue number | 1-3 |
DOIs | |
State | Published - Feb 27 2007 |
Funding
Authors acknowledge the financial support from Computational Materials Science Network sponsored by Basic Energy Sciences, Department of Energy. We thank Drs. Paul R. Kent and Chaitanya K. Narula for a critical review of the manuscript.