Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes

Xiaojun Wu, J. L. Yang, X. C. Zeng

Research output: Contribution to journalArticle

92 Citations (Scopus)

Abstract

Adsorption of hydrogen molecules on platinum-doped single-walled zigzag (8,0) boron nitride (BN) nanotube is investigated using the density-functional theory. The Pt atom tends to occupy the axial bridge site of the BN tube with the highest binding energy of -0.91 eV. Upon Pt doping, several occupied and unoccupied impurity states are induced, which reduces the band gap of the pristine BN nanotube. Upon hydrogen adsorption on Pt-doped BN nanotube, the first hydrogen molecule can be chemically adsorbed on the Pt-doped BN nanotube without crossing any energy barrier, whereas the second hydrogen molecule has to overcome a small energy barrier of 0.019 eV. At least up to two hydrogen molecules can be chemically adsorbed on a single Pt atom supported by the BN nanotube, with the average adsorption energy of -0.365 eV. Upon hydrogen adsorption on a Pt-dimer-doped BN nanotube, the formation of the Pt dimer not only weakens the interaction between the Pt cluster and the BN nanotube but also reduces the average adsorption energy of hydrogen molecules. These calculation results can be useful in the assessment of metal-doped BN nanotubes as potential hydrogen storage media.

Original languageEnglish (US)
Article number044704
JournalJournal of Chemical Physics
Volume125
Issue number4
DOIs
StatePublished - Aug 11 2006

Fingerprint

boron nitrides
Platinum
Nanotubes
Hydrogen
nanotubes
platinum
Adsorption
Molecules
adsorption
hydrogen
molecules
Energy barriers
Dimers
dimers
boron nitride
Atoms
energy
Hydrogen storage
Binding energy
Density functional theory

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Adsorption of hydrogen molecules on the platinum-doped boron nitride nanotubes. / Wu, Xiaojun; Yang, J. L.; Zeng, X. C.

In: Journal of Chemical Physics, Vol. 125, No. 4, 044704, 11.08.2006.

Research output: Contribution to journalArticle

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