The adsorption of CO molecule on pristine, As, B, BAs doped (4, 4) armchair AlNNTs: a computational study

Abstract

The aim of this work is to study the structural, electrical, NMR, NBO and quantum parameters of the adsorption of CO molecule on pristine, As, B and BAs doped (4, 4) armchair aluminum nitride nanotubes (AlNNTs). The considerable changes in the adsorption energies, gap energies, global hardness, NBO, and NMR parameters show the high sensitivity and significant change of the electronic properties of AlNNTs to doping of As, B, BAs atoms and CO molecule adsorption. The results reveal that the As, B, and BAs atoms replaced in AlNNTs are good candidates for CO adsorption and increase the adsorption of CO molecule on the surface of nanotube. The gap energy of all adsorption models is in the range of 3.51-4.45 eV. The analysis of NMR parameters indicate that the CSI values of Al and N sites around the adsorption position of the AIV model decrease significantly from the original values, while they increase significantly from the original values for the AII and BII models. The NBO charge values of CO molecule in the AIV model are negative while they are positive for the other models. The positive values of NBO charge prove that CO molecule is an electron acceptor and decrease charge density around nanotube surface.

Removal of dye molecules from aqueous solution by carbon nanotubes and carbon nanotube functional groups: critical review

“…55 Since CNTs were discovered in 1991 by Iijima, 56 a variety of them have become available, such as single, double, few, and multi-walled carbon nanotubes. [57][58][59][60] Carbon nanotubes (CNTs) have been intensively studied as a potential material to be used in a variety of applications based on their unusual chemical and physical properties. 61 Compared with adsorbents such as clay and activated carbon, CNTs are more attractive because of their high selectivity, structural diversity and favorable physicochemical stability.…”

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“…The value of BSSE for all adsorption models is 0.002-0.007 kcal/mol. The quantum molecular descriptors electronic chemical potential (μ), global hardness (η), electrophilicity index (ω), energy gap, and electronegativity (χ) of the nanotubes [18][19][20][21] are calculated as follows:…”

“…On the other hand, the doping and functionalizing Asian Journal of Nanoscience and Materials impurity elements increase the reactivity and selectivity of the BNNTs toward molecular gas, HCN, CO, NO, NO2 [13][14][15][16][17]. After our previous works on the study of interaction various materials with nanotube [18][19][20][21], In the this project, DFT calculations are performed to investigate the interaction Cd +2 ion on the pristine, C, P and C&P-doped (4,4) armchair boron nitride nanotube. For this aims, at first step, the considered adsorption models of Cd +2 on the exterior and interior surface of BNNTs are optimized at the B3LYP/Lanl2DZ level of therory, and then, the electronic, structure properties, quantum parameters, adsorption energies, gaps energy, reduced density gradient (RDG), natural bond orbital (NBO) parameters for adsorption models are calculated and results are analysed.…”

N 2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

“…The chemical shielding isotropic (CSI) and chemical shielding anisotropic (CSA) of the sites of 7Be, 17O nuclei are calculated using the following equations [48][49][50]: 10 11 Results and discussion Structural geometry of N 2O adsorption on the pristine and Ca-doped BeONTs…”