Energetics of hydrogen storage in organolithium nanostructures
- ORNL
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 two hydrogen molecules with a binding energy of about 0.14 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.
- Research Organization:
- Oak Ridge National Laboratory (ORNL)
- Sponsoring Organization:
- EE USDOE - Office of Energy Efficiency and Renewable Energy (EE)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 931676
- Journal Information:
- Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: 1-3 Vol. 436; ISSN CHPLBC; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- English
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