CO 2 adsorption and separation from natural gason phosphorene surface : Combining DFT and GCMC calculations

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

*Corresponding author for this work

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

23 Citations (Scopus)


We have examined the performance of phosphorene-based material, phosphorene slit pores (PSP), in CO 2 adsorption and separation from natural gas by using Density Function Theory (DFT) calculation and Grand Canonical Monte Carlo (GCMC) simulations. First, the adsorption of CH 4 and CO 2 molecules on phosphorene sheet were conducted by DFT study. Then, adsorption performances of natural gas components as well as their binary CO 2 /CH 4 gas mixture were investigated at 300 K with the pressure up to 3.0 MPa. The effects of slit pore width, H, and mole ratio of CO 2 /CH 4 in the gas phase on the separation of CO 2 from mixtures of CO 2 /CH 4 were also investigated. Our DFT calculation results show that the CO 2 moleculehas higher adsorption energy than that of CH 4 , which implies that it can be easily adsorbed to the phosphorene surface than CH 4 . Detailed GCMC simulations reveal that the phosphorene slit pore has a high performance in separating CO 2 fromnature gas and achieves the highest gas selectivity at H = 1.0 nm at pressures lower than 0.1 MPa. Moreover, the selectivity of CO 2 overCO 2 /CH 4 gas mixture increases with increasing the mole ratio of CO 2 /CH 4 due to the enhanced adsorbate-adsorbent interactions for the favorable component. Therefore, it is suggested that the phosphorene is a promising candidate for natural gas purification and possessing practical potential applications in gas adsorption. © 2016 Elsevier B.V.
Original languageEnglish
Pages (from-to)206-212
Number of pages6
JournalApplied Surface Science
Publication statusPublished - 1 Mar 2017
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). The authors, Yayun Zhang would like to acknowledge financial support from the Chinese Scholarship Council (CSC).


  • Adsorption
  • Carbon dioxide
  • Methane
  • Phospherene pores


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