As(III) immobilization on gibbsite: Investigation of the complexation mechanism by combining EXAFS analyses and DFT calculations

Duarte, Graziele; Ciminelli, Virgínia S. T.; Dantas, M. S. S.; Duarte, Hélio A.; Vasconcelos, Igor F.; Oliveira, Augusto F.; Osseo‐Asare, K.

doi:10.1016/j.gca.2011.12.019

Cited by 55 publications

(22 citation statements)

References 44 publications

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“…Similar results have also been reported for the sorption of antimony on metal-loaded saponified orange waste, goethite (α-FeOOH) and activated alumina (Duarte, Ciminelli, Dantas, Duarte, Vasconcelos, Oliveira, & Osseo-Asare, 2012;Weerasooriya, Tobschall, Wijesekara, Arachchige, & Pathirathne, 2003).…”

Section: Removal Of Sb 3+ As a Function Of Phsupporting

confidence: 87%

Characterization of Montmorillonite Biocomposite and Its Application for Trace Level Removal of Sb3+: Equilibrium and Kinetic Studies

Anjum¹,

Seth²,

Datta³

2014

IJC

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The effluent from various industries is the potential source of water contamination during last few decades. Thus effective methods have been adopted for the removal of toxic heavy metals from industrial effluents that show carcinogenic and mutagenic effects. The present research involves removal of Sb 3+ that has been investigated using chitosan-montmorillonite biocomposites. The kinetics and adsorption equilibrium was determined respectively using batch adsorption model, taking into account solution pH, contact time and initial metal ion concentration. The adsorption isotherm parameters were evaluated wherein Freundlich model best represents the experimental data. The highest adsorption capacity of 48.7 mg/g of chitosan-montmorillonite beads was attained from an initial concentration of 100 g/m 3 at 300 K. The equilibrium was achieved during initial phase of contact of 10 minutes only. The biosorbent show comparable high adsorption capacity for Sb 3+ and is efficiently functional in broad range of metal ion concentration from 4 mg/m 3 (4 parts per billion) to 100 g/m 3 (100 parts per million) of solution. The adsorption kinetics follows chemical adsorption as the rate determining step. The interaction forces between Sb3+ and adsorbent/s were determined by Fourier Transform Infrared-Attenuated Total Reflectance (FT-IR-ATR). The metal ion desorption and reusability of biosorbent/s up to three cycles was supported by 0.1 M potassium dihydrogen phosphate solution. The Scanning Electron Micrographs and X-Ray Diffractograms of the adsorbents before and after metal interaction were found to correspond to the batch adsorption studies of the metal ion.

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Section: Removal Of Sb 3+ As a Function Of Phsupporting

confidence: 87%

Characterization of Montmorillonite Biocomposite and Its Application for Trace Level Removal of Sb3+: Equilibrium and Kinetic Studies

Anjum¹,

Seth²,

Datta³

2014

IJC

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“…Numerous studies applying QM, or specifically density functional theory (DFT) methods [113,114], use models similar to those shown in Figures 2A-C. For example, DFT methods have been used to study the thermodynamics [91, [115][116][117], vibrational frequencies [75,[118][119][120][121], kinetics [120][121][122], ligand effects [87], oxidation-reduction reactions [123], and the coordination of adsorbed As [90,91,117,119,[124][125][126][127][128][129][130][131][132].…”

Section: Studying As Adsorption With Quantum Mechanics Modeling Methodsmentioning

confidence: 99%

Arsenic Adsorption onto Minerals: Connecting Experimental Observations with Density Functional Theory Calculations

2014

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A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for As (oxyhydr)oxide cluster models were calculated using planewave and cluster-model DFT methods.

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“…This will affect the dominant arsenic speciation and surface complexes (innersphere or outer-sphere complexes) formed between aluminium and arsenic, possibly resulting in the divergent shift (see details in ESI †). [61][62][63] After adsorption of AsĲV), the Mg 2p peak (Fig. S13g, ESI †) of meso-Mg-400 at 50.6 eV is attributed to Mg species in the form of Mg-O-As.…”

Section: Arsenic Adsorption Mechanismmentioning

confidence: 99%

“…Based on the current results, it is proposed that the arsenic adsorption mechanism includes a combination of inner-sphere surface complexes (chemical bonding) and outer-sphere complexes (electrostatic interaction) under the present experimental conditions, consistent with previous publications. [61][62][63]67 Future work will focus on the underlying adsorption mechanism (specific surface complexation configurations) of our adsorbents with extremely high adsorption capacities for arsenic by EXAFS and XANES. The FTIR spectra (Fig.…”

Section: Arsenic Adsorption Mechanismmentioning

confidence: 99%

Extremely high arsenic removal capacity for mesoporous aluminium magnesium oxide composites

Chen

Xia

et al. 2016

Environ. Sci.: Nano

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; significantly higher than those of reported adsorbents. Exceptional adsorption capacities for arsenic are retained over a wide pH range, and high selectivity for AsĲV) is realized even in the presence of co-existing anions. The arsenic adsorption performance correlates to the properties of the composites including the Mg/Al ratio, point of zero charge, crystallinity and mesostructure. The arsenic adsorption mechanism is elucidated. Due to their high surface areas, large pore volumes, tunable mesopore structures and high quantities of accessible hydroxyl groups with strong chemisorption binding affinity to arsenic, as well as extremely high adsorption capacities and selectivity, these mesoporous aluminium magnesium oxides are promising adsorbent candidates for the remediation of arsenic in water.

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As(III) immobilization on gibbsite: Investigation of the complexation mechanism by combining EXAFS analyses and DFT calculations

Cited by 55 publications

References 44 publications

Characterization of Montmorillonite Biocomposite and Its Application for Trace Level Removal of Sb3+: Equilibrium and Kinetic Studies

Characterization of Montmorillonite Biocomposite and Its Application for Trace Level Removal of Sb3+: Equilibrium and Kinetic Studies

Arsenic Adsorption onto Minerals: Connecting Experimental Observations with Density Functional Theory Calculations

Extremely high arsenic removal capacity for mesoporous aluminium magnesium oxide composites

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