Density functional theory study of structure and bonding of water on alumina nanotube

Dabbagh, Hossein A.; Zamani, Mehdi

doi:10.1016/j.commatsci.2013.07.028

Cited by 6 publications

(4 citation statements)

References 109 publications

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“…to -27 kcal/mol at equilibrium distance of 2.0Å). 49 These sites also have more negative interaction energy than those reported for molecular adsorption of H 2 O over the γ -alumina (100) surface, both experimentally (-19.8 kcal/mol) 55 and theoretically (-19.9 kcal/mol). 46 Therefore, the SANC can be introduced as a novel alumina nanostructure with higher water adsorption activity than well-known alumina compounds.…”

Section: A G (-730)mentioning

confidence: 82%

“…41 The structural and electronic properties as well as the catalytic activity of alumina surface have been studied at nanoscale, 45−47 and in nanochannels, 46 nanocages, 48 and nanotubes. 49 Each nanochannel is composed of two platelets like nanosized alumina surfaces joined together. 46 The size of the cavity in the lowest energy minimum alumina nanochannel is 4Å, 46 which is sufficient for encapsulating the small molecules.…”

Section: Introductionmentioning

confidence: 99%

“…49 Each nanochannel is composed of two platelets like nanosized alumina surfaces joined together. 46 The size of the cavity in the lowest energy minimum alumina nanochannel is 4Å, 46 which is sufficient for encapsulating the small molecules.…”

mentioning

confidence: 99%

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Density functional study of the structure and water adsorption activity of an Al$_{30}$O$_{30}$ star-shaped alumina nanocage

Zamani¹

2016

Turk J Chem

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Molecular and electronic structures of a novel Al 30 O 30 star-shaped alumina nanocage (SANC) were studied using the recently developed CAM-B3LYP density functional method. Comparison of the stretching vibrational modes of this compound with the corresponding modes related to an Al 20 O 30 perfect cage and Al 50 O 75 tubular alumina nanomaterials showed a shift to lower frequencies, while the bending modes moved to higher frequencies. The highest occupied molecular orbital (HOMO) of the SANC had 65% nonbonding character, whereas the lowest unoccupied molecular orbital (LUMO) was 72% antibonding. The HOMO and LUMO of the SANC arose mostly from Al 3s and 2p atomic orbitals. The theoretically estimated energy gap for this compound was 4.4 eV, which is lower than those for the alumina nanocage (ANC) and nanotube (ANT). The SANC with internal and external diameters of 5.7 and 6.2 A had potential to interact with water molecule from sites Al(I) in the openings of the cage, Al(II) in the internal pore, and Al(III) in the external arms. The relative water adsorption activity of these sites was Al(I) > Al(III) >>> Al(II).The SANC can be introduced as a novel alumina nanostructure with lower stability and higher activity than well-known alumina materials.

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Section: A G (-730)mentioning

confidence: 82%

Section: Introductionmentioning

confidence: 99%

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Density functional study of the structure and water adsorption activity of an Al$_{30}$O$_{30}$ star-shaped alumina nanocage

Zamani¹

2016

Turk J Chem

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“…However, this form of termination is merely a resource used for the finite theoretical–molecular study of these nanotubes because it has not been reported experimentally. The main nanotube endings that have been observed experimentally are closed caps with graphitic layers, caps coated with metallic particles or clusters, free caps with dangling atoms (highly reactive), and flat-cap nanotubes. − However, these findings are limited almost solely to CNTs (mainly) and BNNTs. This suggests that AlPNTs, GaPNTs, and InPNTs may also have a closed-cap type termination.…”

Section: Introductionmentioning

confidence: 99%

New Cap-Holed AlP, GaP, and InP Nanotubes

Mendoza-Báez,

García-Toral,

Rivas-Silva

et al. 2024

ACS Omega

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The structural, vibrational, and electronic properties of new inorganic X-phosphide nanotubes (ch-XPNT), with X = Al, Ga, or In and chirality of (5,5), are investigated. These new NTs display cap-hole ends, with the cap-hole features induced by the nonpassivated ends. Studies are based on density functional theory (DFT) using the M06-2X, PBE, and B3LYP functionals together with the LanL2DZ basis set. All nanostructures have been relaxed by minimizing the total energy, assuming a nonmagnetic nature and a total neutral charge. Note that the cap-hole NTs are terminated by a 10-atom ring, which in turn favors the geometrical ordering and yields stable structures. The (5,5) ch-XPNT are highly electrophilic and nonpolar, in addition to having high solvation energy values. Let us remark that solvation energies are produced by the intermolecular forces that involve the induced dipoles. Structural and vibrational results show that the X−P bonds are single bonds. Finally, results suggest that the inorganic nanotubes are structurally stable with semiconductor features, which means that their functionalization may yield interesting future applications.

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Effect of hydrazyl radical on the selectivity of γ-alumina with different sizes of pores for dehydration of 2-octanol through radical elimination mechanism

Alidoust

Zamani

Jabbari

2023

Reac Kinet Mech Cat

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Density functional theory study of structure and bonding of water on alumina nanotube

Cited by 6 publications

References 109 publications

Density functional study of the structure and water adsorption activity of an Al$_{30}$O$_{30}$ star-shaped alumina nanocage

Density functional study of the structure and water adsorption activity of an Al$_{30}$O$_{30}$ star-shaped alumina nanocage

New Cap-Holed AlP, GaP, and InP Nanotubes

Effect of hydrazyl radical on the selectivity of γ-alumina with different sizes of pores for dehydration of 2-octanol through radical elimination mechanism

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