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

Abstract

In this study, the adsorption and dissociation of chlorine and oxygen molecules on the surface of Al12N12 nanocluster have been investigated by density functional theory (DFT). Traditional B3LYP and dispersion‐corrected (ωB97XD) functionals have been used to optimize the studied structures. One relaxed structure for adsorbed Cl2 and two for adsorbed O2 (denoted as P1 and P2 configurations) have been found. Both functionals showed strong chemisorption of O2 compared to Cl2 on nanocluster. The dispersion‐corrected (ωB97XD) binding energies of Cl2 and O2 (P1 and P2) on Al12N12 are calculated to be −32.4 (−29.1 BSSE corrected), −60.6 (−47.0 BSSE corrected), and −217.8 (−191.4 BSSE corrected) kJ/mol, respectively. We can conclude that in the suitable configuration, the adsorption of O2 associates with significant charge transfer as well as dissociation. The Gibbs free energies of all adsorptions were calculated and their values confirm exothermic spontaneous adsorption of both molecules on nanocluster.

Study on the surface interaction of Furan with X12Y12 (X = B, Al, and Y = N, P) semiconductors: DFT calculations

“…As an example, we studied, by theory, the modification of graphene by decoration of platinum atom in its structure. [12,13] We used this modified graphene as adsorbent for NO [12] and N 2 O. [13] Fullerene-like semiconductors have engrossed enormous attentions nowadays because of their proper physical and chemical properties.…”

“…[12,13] We used this modified graphene as adsorbent for NO [12] and N 2 O. [13] Fullerene-like semiconductors have engrossed enormous attentions nowadays because of their proper physical and chemical properties. [20][21][22][23] Principally, nanostructured III-V semiconductors have been used in fast microelectronic devices and light-emitting diodes.…”

Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations

“…Based on DFT calculations, the values of binding energy for the SF on graphane, graphene, and CaO surfaces were found to be 6.4, 4.8, and 18.8 kcal/mol, respectively 18 . Moreover, the adsorption of some molecules such as phosgene, H 2 , H 2 O and H 2 S, O 3 and SO 2 , dimethyl ether, Cl 2 and O 2 , and so forth 28–32 and the adsorption of common biomolecules including vitamin C and 4‐aminopyridine have also been investigated on the surface of B 12 N 12 , B 12 P 12 , Ca 12 O 12 , Al 12 P 12 , and Al 12 N 12 nanoclusters in earlier reports 33,34 . The objective of this work is to describe surface interactions at high accuracy using theory in order to understand the details of the removal of toxic agents such as SF and SC by the Al 12 N 12 and Al 12 P 12 nanoclusters.…”

A DFT Study of Hydrogen Adsorption on h-BN: Boron Doping Effects

“…For example, Choi et al theoretically studied CO2 capture by boron-rich BNNT [7], Rahmanifar et al showed that boron doping improves the reactivity of single-walled CNTs [8]. Very recent studies of Shokuhi Rad et al have shown that B doping also enhances the ozone adsorption by graphene [9]. The comprehensive work of Wang and Guo has shown that boron-rich doping of BNNTs significantly enhances adsorption of the noble gases [10].…”