SciELO - Scientific Electronic Library Online

vol.59 número1Optimization of Extraction Conditions for Flavonoids of Physalis alkekengi var. franchetii Stems by Response Surface Methodology and Inhibition of Acetylcholinesterase Activity índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados




Links relacionados

  • No hay artículos similaresSimilares en SciELO


Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X


AHMADI PEYGHAN, Ali; SOLEYMANABADI, Hamed  y  BAGHERI, Zargham. Hydrogen Release from NH3 in the Presence of BN Graphene: DFT Studies. J. Mex. Chem. Soc [online]. 2015, vol.59, n.1, pp.67-73. ISSN 1870-249X.

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.

Palabras llave : Boron Nitride Nanosheet; Graphene-like; DFT; B3LYP; Ammonia.

        · resumen en Español     · texto en Inglés     · Inglés ( pdf )


Creative Commons License Todo el contenido de esta revista, excepto dónde está identificado, está bajo una Licencia Creative Commons