Energetics of hydrogen storage in organolithium nanostructures

S. Namilae, M. Fuentes-Cabrera, B. Radhakrishnan, G. B. Sarma, D. M. Nicholson

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

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 languageEnglish
Pages (from-to)150-154
Number of pages5
JournalChemical Physics Letters
Volume436
Issue number1-3
DOIs
StatePublished - 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.

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