Hydrogen separation by porous phosphorene: A periodical DFT study

Yayun ZHANG, Feng HAO, Hang XIAO, Chao LIU, Xiaoyang SHI*, Xi CHEN*

*Corresponding author for this work

Research output: Journal PublicationsJournal Article (refereed)peer-review

27 Citations (Scopus)


We have examined theoretically the stability of porous phosphorene and its application in hydrogen separation from gas mixture by employing first-principles calculations. The self-passivated pore of phosphorene was designed by removing six phosphorous atoms, reaching to the formation of covalent bonds among marginal atoms spontaneously. The gas permeability and selectivity were obtained for the porous phosphorene membrane. The results indicated that the self-passivated defect in phosphorene is inert to the gas mixture containing N2, CO, CO2, H2O, and CH4 molecules, and the porous phosphorene performed high selectivity for hydrogen over other gas molecules compared with previous graphene and silicene-based membranes. Our results unveiled the great potential of porous phosphorene as a promising membrane in hydrogen purification.
Original languageEnglish
Pages (from-to)23067-23074
Number of pages8
JournalInternational Journal of Hydrogen Energy
Issue number48
Early online date5 Nov 2016
Publication statusPublished - 28 Dec 2016
Externally publishedYes

Bibliographical note

This work was supported by the National Natural Science Foundation of China (No. 51576019) and Chongqing university postgraduates' innovation project (CYB15016). One of the authors, Yayun Zhang, would like to acknowledge financial support from the Chinese Scholarship Council (CSC).


  • First-principles calculation
  • Gas mixture
  • Hydrogen separation
  • Porous phosphorene


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