Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules

P. Panigrahi, S. R. Naqvi, M. Hankel, R. Ahuja, T. Hussain

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)


In a quest to find optimum materials for efficient storage of clean energy, we have performed first principles calculations to study the structural and energy storage properties of one-dimensional carbon nanotubes (CNTs) functionalized with polylithiated molecules (PLMs). Van der Waals corrected calculations disclosed that various PLMs like CLi, CLi2, CLi3, OLi, OLi2, OLi3, bind strongly to CNTs even at high doping concentrations ensuring a uniform distribution of dopants without forming clusters. Bader charge analysis reveals that each Li in all the PLMs attains a partial positive charge and transform into Li+ cations. This situation allows multiple H2 molecules adsorbed with each Li+ through the polarization of incident H2 molecules via electrostatic and van der Waals type of interaction. With a maximum doping concentration, that is 3CLi2/3CLi3 and 3OLi2/3OLi3 a maximum of 36 H2 molecules could be adsorbed that corresponds to a reasonably high H2 storage capacity with the adsorption energies in the range of −0.33 to −0.15 eV/H2. This suits the ambient condition applications. © 2018 Elsevier B.V.
Original languageEnglish
Pages (from-to)467-473
Number of pages7
JournalApplied Surface Science
Publication statusPublished - 30 Jun 2018
Externally publishedYes


Dive into the research topics of 'Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules'. Together they form a unique fingerprint.

Cite this