Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material

T. Hussain, T. Adit Maark, A. De Sarkar, R. Ahuja

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

Hydrogen storage capacity, stability, bonding mechanism, and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of first principle DFT. Molecular dynamics have confirmed the stability, while Bader charge analysis describes the bonding mechanism of OLi2 with CH. The binding energy of OLi2 on CH sheet has been found to be large enough to ensure its uniform distribution without any clustering. It has been found that each OLi2 unit can adsorb up to six H2 molecules resulting into a storage capacity of 12.90wt. % with adsorption energies within the range of practical H2 storage application. © 2012 American Institute of Physics.
Original languageEnglish
JournalApplied Physics Letters
Volume101
Issue number24
DOIs
Publication statusPublished - 10 Dec 2012

Fingerprint

Dive into the research topics of 'Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material'. Together they form a unique fingerprint.

Cite this