Hydrogen separation by porous phosphorene: A periodical DFT study

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

doi:10.1016/j.ijhydene.2016.10.108

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 Publications › Journal Article (refereed) › peer-review

28 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	23067-23074
Number of pages	8
Journal	International Journal of Hydrogen Energy
Volume	41
Issue number	48
Early online date	5 Nov 2016
DOIs	https://doi.org/10.1016/j.ijhydene.2016.10.108
Publication status	Published - 28 Dec 2016
Externally published	Yes

Funding

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).

Keywords

First-principles calculation
Gas mixture
Hydrogen separation
Porous phosphorene

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10.1016/j.ijhydene.2016.10.108

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title = "Hydrogen separation by porous phosphorene: A periodical DFT study",

abstract = "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.",

keywords = "First-principles calculation, Gas mixture, Hydrogen separation, Porous phosphorene",

author = "Yayun ZHANG and Feng HAO and Hang XIAO and Chao LIU and Xiaoyang SHI and Xi CHEN",

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T1 - Hydrogen separation by porous phosphorene: A periodical DFT study

AU - ZHANG, Yayun

AU - HAO, Feng

AU - XIAO, Hang

AU - LIU, Chao

AU - SHI, Xiaoyang

AU - CHEN, Xi

PY - 2016/12/28

Y1 - 2016/12/28

N2 - 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.

AB - 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.

KW - First-principles calculation

KW - Gas mixture

KW - Hydrogen separation

KW - Porous phosphorene

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DO - 10.1016/j.ijhydene.2016.10.108

M3 - Journal Article (refereed)

SN - 0360-3199

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EP - 23074

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

IS - 48

ER -

Hydrogen separation by porous phosphorene: A periodical DFT study

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