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Carbon dioxide capture and gas separation on B80 fullerene

Journal Article


Abstract


  • Exploring advanced materials for efficient capture and separation of CO2 is important for CO2 reduction and fuel purification. In this study, we have carried out first-principles density functional theory calculations to investigate CO2, N2, CH4, and H2 adsorption on the amphoteric regioselective B80 fullerene. Based on our calculations, we find that CO2 molecules form strong interactions with the basic sites of the B80 by Lewis acid–base interactions, while there are only weak bindings between the other three gases (N2, CH4, and H2) and the B80 adsorbent. The study also provides insight into the reaction mechanism of capture and separation of CO2 using the electron deficient B80 fullerene.

UOW Authors


  •   Sun, Qiao (external author)
  •   Wang, Meng (external author)
  •   Du, Aijun (external author)
  •   Searles, Debra J. (external author)
  •   Li, Zhen

Publication Date


  • 2014

Citation


  • Sun, Q., Wang, M., Li, Z., Du, A. & Searles, D. J. (2014). Carbon dioxide capture and gas separation on B80 fullerene. The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 118 (4), 2170-2177.

Scopus Eid


  • 2-s2.0-84893266746

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/1006

Has Global Citation Frequency


Number Of Pages


  • 7

Start Page


  • 2170

End Page


  • 2177

Volume


  • 118

Issue


  • 4

Abstract


  • Exploring advanced materials for efficient capture and separation of CO2 is important for CO2 reduction and fuel purification. In this study, we have carried out first-principles density functional theory calculations to investigate CO2, N2, CH4, and H2 adsorption on the amphoteric regioselective B80 fullerene. Based on our calculations, we find that CO2 molecules form strong interactions with the basic sites of the B80 by Lewis acid–base interactions, while there are only weak bindings between the other three gases (N2, CH4, and H2) and the B80 adsorbent. The study also provides insight into the reaction mechanism of capture and separation of CO2 using the electron deficient B80 fullerene.

UOW Authors


  •   Sun, Qiao (external author)
  •   Wang, Meng (external author)
  •   Du, Aijun (external author)
  •   Searles, Debra J. (external author)
  •   Li, Zhen

Publication Date


  • 2014

Citation


  • Sun, Q., Wang, M., Li, Z., Du, A. & Searles, D. J. (2014). Carbon dioxide capture and gas separation on B80 fullerene. The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 118 (4), 2170-2177.

Scopus Eid


  • 2-s2.0-84893266746

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/1006

Has Global Citation Frequency


Number Of Pages


  • 7

Start Page


  • 2170

End Page


  • 2177

Volume


  • 118

Issue


  • 4