The effect of surface curvature of aluminum nitride nanotubes on the adsorption of NH3

Ahmadi, Ali; Kamfiroozi, Mohammad; Beheshtian, Javad; Hadipour, Nasser L.

doi:10.1007/s11224-011-9820-1

Cited by 76 publications

(20 citation statements)

References 36 publications

(36 reference statements)

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“…B3LYP, has the most generality and predictive capacity providing a sufficiently accurate description of finite-size nanotubes [15][16][17][18][19]. As we have recently showed, during the NH 3 adsorption process, a single NH 3 molecule dissociates into an -H atom and an -NH 2 group at the open ends of BNNTs [10].…”

Section: Resultsmentioning

confidence: 99%

Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs

2011

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The reliability of ONIOM approach have been examined in calculations of adsorption energies, transition structures, change of HOMO-LUMO energy gaps and equilibrium geometries of the interaction between NH(3) and N-enriched (A) or B-enriched (B) open ended boron nitride nanotubes. To these ends, four models of the A or B, with different inner and outer layers have been studied. In addition, various low-levels including, AM1, PM3, MNDO and UFF have been examined, applying B3LYP/6-31 G* in all high-levels. It was shown, that in the case of A, (choosing two atom layers of the tube open-end as inner layer) the results of ONIOM approach are in best agreement with those of the pure density functional theory (DFT) calculations, while their results significantly differ from those of DFT in the case of B in same conditions. All above and population analysis demonstrate that the ONIOM may be a reliable scheme in the study of weak interactions while it is a controversial approach and should be applied cautiously in the case of strong interactions. We also probed the effect of tube length and diameter on the consistency between ONIOM and DFT results, showing that this consistency is independent of the mentioned parameters.

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Section: Resultsmentioning

confidence: 99%

Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs

2011

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“…The sign of V(r) depends on whether the effects of the nuclei or the electrons are dominant at any point (Beheshtian et al 2011b). So far, the MEP has frequently been used for the interpretation of the electrical properties of various materials (Peralta-Inga et al 2003;Ahmadi et al 2011;Politzer et al 2005Politzer et al , 2001. MEP plots in Fig.…”

Section: Molecular Electrostatic Potential Analysismentioning

confidence: 99%

Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation

Gorgani

Nouraliei

Gorgani

2016

Int. J. Environ. Sci. Technol.

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Density functional theory (DFT) calculations were employed to investigate the effects of adsorption of toxic carbon monoxide (CO) and nitrogen monoxide (NO) molecules on heterogeneous C 16 Zn 8 O 8 nanocage. A detailed analysis of the energetic, geometry, and electronic structure of various CO and NO adsorptions on the cluster surface was performed. It has been shown that CO molecule was adsorbed on the surface of the cluster resulting in more stable complex system, while NO molecule adsorption led to less stable system. These processes also changed the electronic properties of the cluster by reducing the HOMO/LUMO energy gap after adsorption process. Since this phenomenon led to an increment in the electrical conductivity of the cluster at a definite temperature, the C 16 Zn 8 O 8 was transformed to a stronger semiconductor substance upon the CO and NO adsorption. We believe that this research may be helpful in the several fields study such as sensor and catalyst investigation.

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“…[13][14][15][16][17] In previous papers the adsorption of various gases such as SO 2 , H 2 S, CO 2 and CO on surfaces of nanostructures have been investigated. [18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34] Zaboli and et al 35 the adsorptions of the H 2 S, H 2 Se and SO 2 molecules on the surface of fullerene by the density functional theory investigated. Obtained results shown that, the adsorption energy amounts of gas molecule were short, so, the sensor were possess at short recovery times.…”

Section: Introductionmentioning

confidence: 99%

The Cl Functionalized Aluminum Nitride (AlN) and Aluminum Phosphide (AlP) Nanocone Sheets as Hydrogen Selenide (H2Se) Sensor: a Density Functional Investigation

Abrishamifar¹,

Heidari²,

Razavi³

et al. 2018

ACSi

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The adsorption of H 2 Se molecule on AlN-NCS and AlP-NCS surfaces were investigated by using of DFT calculations. The potentials of Cl-functionalized AlN-NCS and AlP-NCS for H 2 Se adsorption were examined. All processes of H 2 Se-adsorption on considered nanocone sheets were exothermic reactions. The calculated |E ad | amount of complex H 2 Se with AlP-NCS was higher than AlN-NCS. The functionalization of considered nanocone sheets with Cl atom increase |E ad | amount of H 2 Se. Results reveal that, obtained E ad amounts of considered nanocone sheets have linear relationships with corresponding orbital energy amounts. Finally, the novel nanocone sheets with higher efficiency to adsorption of H 2 Se can be proposed.

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The effect of surface curvature of aluminum nitride nanotubes on the adsorption of NH3

Cited by 76 publications

References 36 publications

Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs

Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs

Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation

The Cl Functionalized Aluminum Nitride (AlN) and Aluminum Phosphide (AlP) Nanocone Sheets as Hydrogen Selenide (H2Se) Sensor: a Density Functional Investigation

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