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

Abstract

In this study, two functionals (B3LYP and xB97XD) 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 xB97XD (B3LYP) functional, indicating strong chemisorption which is the result of Lewis acid-base interaction of adsorbent and adsorbates. The high negative values of DG (Gibbs free energy) and DH (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.

A DFT study of O2 and Cl2 adsorption onto Al12N12 fullerene‐like nanocluster

“…As mentioned before, changes in the HOMO and LUMO of the systems associate with changes in the electronic structure of the system. This is the principle for designing sensitive sensor as any changes could be related to the concentration of analyte . Change in the E g of the system upon complexation with Cl 2 and O 2 is expected to cause significant changes in the electrical conductivity of the system, because E g (for bulk materials) is an important factor in determining the electrical conductivity of a material.…”

“…This is the principle for designing sensitive sensor as any changes could be related to the concentration of analyte. [36][37][38][39] Change in the E g of the system upon complexation with Cl 2 and O 2 is expected to cause significant changes in the electrical conductivity of the system, because E g (for bulk materials) is an important factor in determining the electrical conductivity of a material. The relationship between conductivity and E g can be given by the next equation where it can be seen obviously that a small decrease in E g leads to meaningfully higher electrical conductivities.…”

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

“…These four sites are global minima positions and other high energy sites are omitted from the discussion. The adsorption energy reveals the type of adsorption of formaldehyde δ-P. [29][30][31][32][33] The adsorption energy of base material (δ-P) upon adsorption of HCHO is given by the expression as…”

Surface interaction of H2O and H2S onto Ca12O12 nanocluster: Quantum‐chemical analyses

“…They were synthesized and detected by high‐resolution transmission electron microscopy and laser desorption time‐of‐flight mass spectrometry . The X 12 Y 12 cages have been extensively investigated to assess their applications as adsorbent for different analytes . In our recent works, the adsorption behavior of hydrogen, fluoromethane, chloromethane, guanine, pyrrole, and furan molecules on Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 nanocages was studied using density functional theory (DFT) calculations.…”

“…It was divulged that although Al 12 N 12 has the highest adsorption energy, the variations in electronic properties of B‐containing nanocages are more marked upon interaction with abovementioned molecules compared with Al‐containing nanocages. The capacity of Al 12 N 12 nanocage toward adsorption of different chemical species such as O 2 and Cl 2 , O 3 , BH 3 and BF 3 , SO 2 has been also investigated. The metal oxide nanocages (X 12 O 12 , where X is a metal) have recently attracted much consideration for their outstanding electrical, physical, and chemical properties .…”