Density functional theory characterization of phosphate and sulfate adsorption on Fe-(hydr)oxide: Reactivity, pH effect, estimation of Gibbs free energies, and topological analysis of hydrogen bonds

Acelas, Nancy; Mejía, Sol M.; Mondragón, Fanor; Flórez, Elizabeth

doi:10.1016/j.comptc.2012.11.002

Cited by 60 publications

(58 citation statements)

References 47 publications

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“…The partial structures of optimized the (5,0), (8,0), and while N atoms relax outwardly of the AlNNTs surfaces. More detailed information including electronic properties, hardness (η), and electrophilicity (ω), and dipole moment (D M ) of the zigzag AlNNTs are listed in Table 1.…”

Section: Resultsmentioning

confidence: 99%

“…More detailed information including electronic properties, hardness (η), and electrophilicity (ω), and dipole moment (D M ) of the zigzag AlNNTs are listed in Table 1. In order to determine the most stable structures for the adsorption of sulphate ion on the (5,0), (8,0), and (10,0) zigzag AlNNTs, four possible sites (i.e., the center site, above the hexagon, the Al and N sites above the aluminum and nitrogen atoms, and the Z site above the zigzag and axial Al-N bond) for each of the nanotubes were considered. At first, the structures were allowed to relax by all atomic geometrical parameters in the optimization at the DFT level of B3LYP exchange-functional and 6-31G* standard basis set.…”

Section: Resultsmentioning

confidence: 99%

“…A (5,0), (8,0), and (10,0) zigzag AlNNT in which the ends of the nanotubes are saturated by hydrogen atoms was selected. The hydrogenated (5,0), (8,0) * basis set as implemented in GAMESS suite of program.…”

Section: Methodsmentioning

confidence: 99%

“…The hydrogenated (5,0), (8,0) * basis set as implemented in GAMESS suite of program. 13 The B3LYP is a popular functional which has been commonly used for nanostructures.…”

Section: Methodsmentioning

confidence: 99%

“…Solvation energies (E solv ) for the pristine and adsorbed sulphate on the (5,0), (8,0), and (10,0) zigzag AlNNTs have been calculated by optimizing the structures in gaseous and aqueous phases. The difference between these optimization energies is defined as E solv .…”

mentioning

confidence: 99%

See 4 more Smart Citations

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Baei¹,

Hashemian²,

Torabi³

et al. 2014

Bulletin of the Korean Chemical Society

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The adsorption behavior of the sulphate (SO4 2− ) on the external surface of (5,0), (8,0), and (10,0) zigzag AlNNTs was studied by using density functional calculations. Adsorption energies in the nanotubes are about −8.59, −8.04, −8.60 eV with a charge transfer of 0.59, 0.48, 0.56|e| from the sulphate ion to the nanotubes, respectively. The adsorption energies indicated that sulphate ion can be absorbed strongly on the nanotubes. Therefore, these nanotubes can be used for adsorption of sulphate ion from the environmental systems. It was found that diameter of the AlNNTs has slight role in the adsorption of sulphate ion. The electronic properties of the nanotubes showed notable changes upon the adsorption process.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

“…The hydrogenated (5,0), (8,0) * basis set as implemented in GAMESS suite of program. 13 The B3LYP is a popular functional which has been commonly used for nanostructures.…”

Section: Methodsmentioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Baei¹,

Hashemian²,

Torabi³

et al. 2014

Bulletin of the Korean Chemical Society

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Innovative methods in soil phosphorus research: A review

Kruse

Abraham

Amelung

et al. 2015

J. Plant Nutr. Soil Sci.

296

195

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Phosphorus (P) is an indispensable element for all life on Earth and, during the past decade, concerns about the future of its global supply have stimulated much research on soil P and method development. This review provides an overview of advanced state-of-the-art methods currently used in soil P research. These involve bulk and spatially resolved spectroscopic and spectrometric P speciation methods (1 and 2D NMR, IR, Raman, Q-TOF MS/MS, high resolution-MS, NanoSIMS, XRF, XPS, (µ)XAS) as well as methods for assessing soil P reactions (sorption isotherms, quantum-chemical modeling, microbial biomass P, enzymes activity, DGT, 33P isotopic exchange, 18O isotope ratios). Required experimental set-ups and the potentials and limitations of individual methods present a guide for the selection of most suitable methods or combinations.

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Toward the design of efficient adsorbents for Hg²⁺ removal: Molecular and thermodynamic insights

Forgionny

Acelas

Jimenez-Orozco

et al. 2020

Int J of Quantum Chemistry

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A systematic DFT study was performed to evaluate the effect of oxygenated functional groups for Hg2+ adsorption in aqueous systems. This work includes several aspects usually neglected in many current works, namely, ground‐state multiplicity, solvation effects, establishment of thermodynamic parameters, atomic charge transfer, and modeling of infrared spectra. In addition, two carbonaceous models were studied to account for both the effect of the carbonaceous matrix and the oxygenated functional groups on the Hg2+ binding. Adsorption energies indicated that Hg2+ adsorption on the unsaturated model is favored in the following order: phenol > lactone > semiquinone > carboxyl, whereas for the saturated model, the Hg2+ adsorption energy decrease order is: carboxyl > semiquinone > lactone. Thermodynamic parameters confirmed that the adsorption process is spontaneous (unsaturated model), while the infrared spectra provided an insight at the atomic level about the experimentally reported bands. Our results contributed to a deeper understanding of the current experimental information on the effect of the surface functional groups on the Hg2+ adsorption over carbonaceous materials as different active sites can be present on oxygenated carbonaceous materials for metal adsorption. The results also create new ways to improve the performance of adsorption capability of mercury and other pollutants.

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Density functional theory characterization of phosphate and sulfate adsorption on Fe-(hydr)oxide: Reactivity, pH effect, estimation of Gibbs free energies, and topological analysis of hydrogen bonds

Cited by 60 publications

References 47 publications

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Innovative methods in soil phosphorus research: A review

Toward the design of efficient adsorbents for Hg²⁺ removal: Molecular and thermodynamic insights

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Density functional theory characterization of phosphate and sulfate adsorption on Fe-(hydr)oxide: Reactivity, pH effect, estimation of Gibbs free energies, and topological analysis of hydrogen bonds

Cited by 60 publications

References 47 publications

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Innovative methods in soil phosphorus research: A review

Toward the design of efficient adsorbents for Hg2+ removal: Molecular and thermodynamic insights

Contact Info

Product

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Toward the design of efficient adsorbents for Hg²⁺ removal: Molecular and thermodynamic insights