Effect of nitrogen induced defects in Li dispersed graphene on hydrogen storage

Sangho Lee, Minho Lee, Heechae Choi, Dong Su Yoo, Yong Chae Chung*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

61 Citations (Scopus)


As a candidate for hydrogen storage medium, Li decorated graphene with experimentally realizable nitrogen defects was investigated for geometric stability and hydrogen capacity using density functional theory (DFT) calculations. Among the three types of defective structures, it is expected that Li metal atoms are well dispersed on the graphene sheets with pyridinic and pyrrolic defects without clustering as the bond strength of Li on pyridinic and pyrrolic N-doped graphene layers is higher than the cohesive energy of the Li metal bulk. The two stable structures were found to exhibit hydrogen uptake ability up to three H2 per Li atom. The binding energies of the hydrogen molecules for these structures were in the range of 0.12-0.20 eV/H 2. These results demonstrate that a Li/N-doped graphene system could be used as a hydrogen storage material.

Original languageEnglish
Pages (from-to)4611-4617
Number of pages7
JournalInternational Journal of Hydrogen Energy
Issue number11
Publication statusPublished - 15 Apr 2013
Externally publishedYes


  • Ab initio
  • Density functional theory
  • Hydrogen storage
  • N-doped graphene


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