10.1007/s40097-017-0231-8

Chemisorption of BH3 and BF3 on aluminum nitride nanocluster: quantum-chemical investigations

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  • Ali Shokuhi Rad*1,
  1. Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, IR
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Published in Issue 26-06-2017

How to Cite

Rad, A. S. (2017). Chemisorption of BH3 and BF3 on aluminum nitride nanocluster: quantum-chemical investigations. Journal of Nanostructure in Chemistry, 7(3 (September 2017). https://doi.org/10.1007/s40097-017-0231-8
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Abstract

Abstract In this study, two functionals (B3LYP and ωB97XD) were used for density functional theory (DFT) calculation of two major boron compounds (BH 3 and BF 3 ) adsorption on fullerene-like Al 12 N 12 nanocluster. High values of adsorption energy, −268.6 (−244.7) for BF 3 and −224.5 (−196.4) kJ/mol for BH 3 were found using ωB97XD (B3LYP) functional, indicating strong chemisorption which is the result of Lewis acid–base interaction of adsorbent and adsorbates. The high negative values of ΔG (Gibbs free energy) and ΔH (enthalpy) confirm spontaneous exothermic adsorption process. Further studies were done by taking into account the charge analysis, FMO (frontier molecular orbitals), MEP (molecular electrostatic potential), density of states (DOS), and reactivity of resulted systems.

Keywords

  • Fullerene-like cluster,
  • Al12N12 Nanocage,
  • Chemisorption,
  • Boron trifluoride,
  • Borane
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