Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage at ambient temperature

Guizhi Zhu, Kun Lü, Qiang Sun, Yoshiyuki Kawazoe, Puru Jena

Research output: Contribution to journalArticlepeer-review

62 Citations (Scopus)


Due to its porous structure and light mass the recently synthesized triazine-based graphitic C3N4 (g-C3N 4) sheet is a promising material for gas storage. First-principles calculations based on density functional theory were used to study the hydrogen storage capacity of Li doped g-C3N4 under ambient thermodynamic conditions. The most stable binding site of Li atom on it is the open-hollow site with a binding energy of 3.26 eV. Based on the force field parameters derived from quantum chemistry calculations, we have further performed grand canonical Monte Carlo (GCMC) simulations to investigate H 2 adsorption isotherms on g-C3N4 sheet. We find that the adsorption energy of H2 is 3.48 kcal/mol, and the excess uptake of hydrogen is about 4.50 wt% at 298 K and 100 bar, showing potential as a hydrogen storage material.

Original languageEnglish
Pages (from-to)275-279
Number of pages5
JournalComputational Materials Science
Publication statusPublished - 2014


  • Hydrogen storage
  • Porous sheet
  • Simulation
  • g-CN

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics


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