Experimental and theoretical comparison of gas desorption energies on metallic and semiconducting single-walled carbon nanotubes

Lynn Mandeltort, De Li Chen, Wissam A. Saidi, J. Karl Johnson, Milton Walter Cole, John T. Yates

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Single-walled carbon nanotubes (SWNTs) exhibit high surface areas and precisely defined pores, making them potentially useful materials for gas adsorption and purification. A thorough understanding of the interactions between adsorbates and SWNTs is therefore critical to predicting adsorption isotherms and selectivities. Metallic (M-) and semiconducting (S-) SWNTs have extremely different polarizabilities that might be expected to significantly affect the adsorption energies of molecules. We experimentally and theoretically show that this expectation is contradicted, for both a long chain molecule (n-heptane) and atoms (Ar, Kr, and Xe). Temperature-programmed desorption experiments are combined with van der Waals corrected density functional theory, examining adsorption on interior and exterior sites of the SWNTs. Our calculations show a clear dependence of the adsorption energy on nanotube diameter but not on whether the tubes are conducting or insulating. We find no significant experimental or theoretical difference in adsorption energies for molecules adsorbed on M- and S-SWNTs having the same diameter. Hence, we conclude that the differences in polarizabilities between M- and S-SWNTs have a negligible influence on gas adsorption for spherical molecules as well as for highly anisotropic molecules such as n-heptane. We expect this conclusion to apply to all types of adsorbed molecules where van der Waals interactions govern the molecular interaction with the SWNT.

Original languageEnglish (US)
Pages (from-to)7768-7776
Number of pages9
JournalJournal of the American Chemical Society
Volume135
Issue number20
DOIs
StatePublished - May 22 2013

Fingerprint

Carbon Nanotubes
Single-walled carbon nanotubes (SWCN)
Adsorption
Desorption
Gases
Molecules
Gas adsorption
Heptane
Gas fuel purification
Nanotubes
Molecular interactions
Adsorbates
Temperature programmed desorption
Adsorption isotherms
Density functional theory
Atoms
Temperature

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Mandeltort, Lynn ; Chen, De Li ; Saidi, Wissam A. ; Johnson, J. Karl ; Cole, Milton Walter ; Yates, John T. / Experimental and theoretical comparison of gas desorption energies on metallic and semiconducting single-walled carbon nanotubes. In: Journal of the American Chemical Society. 2013 ; Vol. 135, No. 20. pp. 7768-7776.
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Experimental and theoretical comparison of gas desorption energies on metallic and semiconducting single-walled carbon nanotubes. / Mandeltort, Lynn; Chen, De Li; Saidi, Wissam A.; Johnson, J. Karl; Cole, Milton Walter; Yates, John T.

In: Journal of the American Chemical Society, Vol. 135, No. 20, 22.05.2013, p. 7768-7776.

Research output: Contribution to journalArticle

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