Hydrogen Release from NH3 in the Presence of BN Graphene: DFT Studies

Authors

  • Zargham Bagheri Department of Physics, College of Science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran

DOI:

https://doi.org/10.29356/jmcs.v59i1.17

Keywords:

Boron Nitride Nanosheet, Graphene-like, DFT, B3LYP, Ammonia

Abstract

Using density functional theory, we investigated the interaction
of an NH3 molecule with a pristine and antisite defected BN sheet
(g-BN) in terms of energetic, geometric, and electronic properties.
The adsorption energy of NH3 on defected g-BN was calculated to be
in the range of −0.70 to −2.46 eV, which is considerably more negative
than that on the pristine sheet. It was found that the adsorption
of NH3 adsorption on the defected sheet may cause the release of an
H2 molecule. The electronic properties of the defected BN sheet were
significantly changed after the adsorption process so that its HOMO/
LUMO energy gap was changed from 3.31 to 3.60-4.97 eV. Moreover,
the Fermi level of the defected sheet shifts to higher energies after the
interaction, which results in reduced potential barrier of the electron
emission for the sheet surface, enhancing the field emission because
of the decreased work function.

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Published

2017-10-12

Issue

Vol. 59 No. 1 (2015): Regular Issue

Section

Regular Articles

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