A theoretical study of the adsorption behavior of N2O on single-walled AlN and AlP nanotubes

Soltani, Alireza; Taghartapeh, Mohammad Ramezani; Lemeski, E. Tazikeh; Abroudi, Mehdi; Mighani, Hossein

doi:10.1016/j.spmi.2013.02.015

Cited by 23 publications

(13 citation statements)

References 41 publications

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“…The interaction of the gas molecules with the surface of the nanotubes has been examined intensely in the last decade due to the importance of technical and fundamental interests [7,12]. After discovering single-walled carbon nanotubes (SWCNTs) [13], many applications have been reported by scientists, like storage, chemical sensors and electronic devices [14][15][16][17]. But SWCNTs have some certain disadvantages which have encouraged scientists to think about modeling and synthesizing a substitute for it [18].…”

Section: Introductionmentioning

confidence: 99%

The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

Zaboli

Raissi

2015

Struct Chem

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Density functional theory (DFT) calculations at the B3LYP/6-31G* level are performed to investigate the adsorption properties and quantum molecular descriptors of H 2 S adsorbed on the external surface of (6,0) single-walled aluminum phosphide nanotube (AlPNT). The vibrational frequencies and physical properties such as dipole moment, chemical potential, chemical hardness and chemical electrophilicity of all studied configurations have been systematically explored. Also, the interaction of H 2 S gas and AlPNT on the basis of five reactivity descriptors such as the overall stabilization energy (DE SE(AB) ), the individual energy change of the acceptor (DE A(B) ), the individual energy change of donor (DE B(A) ), the global electrophilicity difference of AlPNT and H 2 S gas (Dw) and charge transfer (DN) has been explained. All adsorptions are electronically harmless processes and venial impacts on the energy gap of the AlP nanotube. The natural bond orbital calculations are done to derive natural atomic orbital occupancies. The H 2 S molecule physisorbed on the surface of pristine AlP nanotube with adsorption energy of about -20 kJ/mol. The AIM theory has been also used to examine the properties of the bond critical points: their electron densities and Laplacians. The adsorption energy of H 2 S molecule is not so large to hinder the recovery of the AlPNT, and therefore, the sensor will possess short recovery times. Electronic structures of pristine AlPNT and adsorbed H 2 S gas AlPNT models are examined by DFT calculations of chemical shielding (CS) parameters of 27 Al and 31 P atoms. The isotropic and anisotropic CS parameters are divided into layers based on the detection of similar electronic environments by the atomic sites of each layer.

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Section: Introductionmentioning

confidence: 99%

The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

Zaboli

Raissi

2015

Struct Chem

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“…The bond length (d C-N ) of the CNCl molecule attached to (5, 0),(8, 0), and (10, 0) AlN nanotubes are calculated to be 1.1564, 1.1571, and 1.1573 Ǻ and that is in isolated CNCl molecule is 1.1631 Ǻ, respectively. Therefore, the value of the bond length change, owing to the adsorption of CNCl molecule, is almost large.Recently, Soltani and co-workers reported the adsorption of N 2 O molecule on the outer wall of (6, 0) and (4, 4) AlN nanotubes using DFT calculations[18]. They shown that the adsorption of N 2 O over(6, 0)and (4, 4) AlN nanotubes for Al site in N and O sides are calculated to be -0.28 and -0.24 eV, respectively.…”

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confidence: 99%

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Soltani

Sousaraei

Mirarab

et al. 2017

Journal of Saudi Chemical Society

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“…The positive values of E ads and the small transferred charge from N 2 O to the nanotube indicate that the weak adsorption of N 2 O gas on the surface of BeONTs which is endothermic and also the process is called physical adsorption or physisorption. On the other hand, comparing our results with adsorbing energy of N 2 O gas on the surface of CNTs [30], AlNNTs [31], and TiO 2 [33] show that the adsorption process on the surface of BeONTs is not favorable in thermodynamic approach. This result is in agreement with other research study [34].…”

Section: Methodsmentioning

confidence: 71%

“…The interaction of N 2 O gas with alkaline earth oxides [12][13][14][15][16][17], TiO 2 [18], molecular zeolite and metals [19][20][21][22][23][24][25][26], isolated Cu ? ion [27,28], BNNTs surfaces, Al-doped (6,0) zigzag SWCNTs, AlNNTs, and AlPNTs, Co-doped MgONTs, BeONTs, and ZnONTs have been extensively investigated in many fields [29][30][31][32][33][34]. After the discovery of carbon nanotube and studying the structural parameters and applications of it, many efforts have been focused to find other nanotubes.…”

Section: Introductionmentioning

confidence: 99%

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Rezaei–Sameti

Hemmati

2016

J Nanostruct Chem

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In this study, the electrical and structural parameters of pristine and 1Ca-and 2Ca-doped beryllium oxide nanotubes (BeONTs) before and after N 2 O adsorption are studied using density function theory (DFT). In the first step, we selected 15 models for the adsorption of N 2 O gas on the exterior and interior surfaces of nanotube and then the considered models are optimized using the B3LYP/6-31G(d, p) level of theory. The results indicate that the adsorption processes in all the models are physisorption and are endothermic. A strong interaction between N 2 O and 1Ca-, 2Ca-doped BeONTs increases the conductivity of nanotube, which acts a good candidate for make sensor for N 2 O gas. The ESP analysis shows that the nanotube is relatively electron rich in N 2 O/BeONTs complex, and the N 2 O is relatively electron poor. With 1Ca and 2Ca doping, stabilization energy (E 2 ) and charge density of three oxygen atoms around the dopant decrease and the dipole moment of nanotube increases significantly from original values.

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A theoretical study of the adsorption behavior of N2O on single-walled AlN and AlP nanotubes

Cited by 23 publications

References 41 publications

The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

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