Porphyrin-based porous sheet: Optoelectronic properties and hydrogen storage

Guizhi Zhu, Qiang Sun, Yoshiyuki Kawazoe, Puru Jena

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


The exploration of two-dimensional (2D) sheets beyond graphene has been gaining increasing interest. In this work, using first-principles calculations combined with grand canonical Monte Carlo (GCMC) simulations we systematically study the stability, electronic structure, optical absorbance and hydrogen adsorption of porphyrin (Por)-based nanosheets. We find these sheets to be thermally and mechanically stable. In addition, their electronic structure can be tuned from semiconducting to metallic by doping different metal atoms, and the sheets can absorb near infrared (NIR) light. We also calculate the hydrogen storage capacities of the MPor (M = Mg, Ca, Sc) at 298 K and 100 bar pressure and find that the hydrogen gravimetric density of ScPor nanosheet can reach 6.71 wt% which represents an enhancement of 45% as compared to the Sc-phthalocyanine sheet. The present study provides new insight into 2D organic nanostructures with potential applications.

Original languageEnglish
Pages (from-to)3689-3696
Number of pages8
JournalInternational Journal of Hydrogen Energy
Issue number9
Publication statusPublished - 2015 Mar 9


  • Carlo
  • DFT
  • Hydrogen storage
  • Monte
  • Porphyrin

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


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