Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces

Corum, Katie W.; Tamijani, Ali Abbaspour; Mason, Sara E.

doi:10.3390/min8030091

Cited by 26 publications

(20 citation statements)

References 71 publications

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“…NLOP had a significant correlation with Fe (R = 0.933, p < 0.01, n = 65). This showed that NLOP was easily an effective carrier of Fe [72]. There were significant correlations between Po fractions and TP, Pi, and Po.…”

Section: Relationships Between Po Fractions and Physiochemical Featuresmentioning

confidence: 78%

Characteristics and Distribution of Organic Phosphorus Fractions in the Surface Sediments of the Inflow Rivers around Hongze Lake, China

Wan

Yuan

Han

et al. 2020

IJERPH

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In this study, the characteristics and distribution of the organic phosphorus (Po) fractions in the surface sediments of seven inflow rivers around Hongze Lake in China were analyzed with a soil Po fraction method, as used by Ivanoff. The relationships between the Po fractions and physiochemical features of sediments were also discussed. The results showed that, the sediments of the rivers had been moderately pollution with certain ecological risk effects except the Waste Yellow River. The relative contribution order of the Po fractions in the sediments was residual Po > HCl-Po > fulvic acid-Po > humic acid-Po > labile organic phosphorus (LOP). Moderately labile organic phosphorus (MLOP) was the main part of the Po forms in the whole sediments. The risk of phosphorus released from river sediments was the highest in the western region, followed by the southwestern region, and finally the northwestern region. There were significant correlations between Po forms and total phosphorus (TP), inorganic phosphorus (Pi), and Po. Non labile organic phosphorus (NLOP) had the strongest correlation with TP. The distribution of Po forms in each region was different due to the impact of human activities, industrial and agricultural production and the land types; the heaver polluted sediments with higher Po fractions. It is suggested that most of the sediments of the inflow rivers in the regions have certain ecological risk effects and P of them have an important contributions on the eutrophication of Hongze Lake. Po forms can provide a reliable theoretical basis for dealing with the change of water quality and should be paid more attention in the lake eutrophication investigation. There was reciprocal transformation between different Po forms, especially non-bioavailable fraction can change into bio-available ones. The results can provide a basis for the earth cycle of phosphorus and a new perspective of eutrophication control of shallow lakes.

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Section: Relationships Between Po Fractions and Physiochemical Featuresmentioning

confidence: 78%

Characteristics and Distribution of Organic Phosphorus Fractions in the Surface Sediments of the Inflow Rivers around Hongze Lake, China

Wan

Yuan

Han

et al. 2020

IJERPH

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“…CO 2 capture is one of the most cost-effective and practical methods to mitigate global warming effects. Conventional CO 2 capture technologies mainly include absorption, adsorption and membrane separation [1][2][3]. The use of traditional adsorbents such as activated carbon (AC), silica and zeolites for CO 2 separation has grown steadily, primarily because adsorption is energy efficient with fast adsorption/desorption rates and a reduction of corrosion [4].…”

Section: Introductionmentioning

confidence: 99%

Surface Functionalization of Activated Carbon with Phosphonium Ionic Liquid for CO2 Adsorption

Zhu

Wang

et al. 2019

Coatings

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Immobilization of phosphonium ionic liquid (IL) onto activated carbon (AC) was synthesized via grafting and impregnated methods, and the modified materials were analyzed via Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction, thermal gravity analysis, scanning electron microscope, pore structure and CO2/N2 adsorption selectivity. The effect of the gas flow rate (100–500 mL/min) and adsorption pressure (0.2–0.6 MPa) on the dynamic adsorption behavior of mixture gas containing 15 vol.% CO2 and 85 vol.% N2 was explained using a breakthrough method. By analyzing the breakthrough curves, the adsorption capacity was determined. The results show that surface functionalization of activated carbon with phosphonium ionic liquid is conducive to improving CO2/N2 selectivity, especially ionic liquid-impregnated film. The different adsorption behaviors of impregnated and grafted adsorbents are observed under various conditions. The grafted AC had better CO2 adsorption and mass transfer due to a lower blockage of pores by ionic liquid.

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“…The use of the chosen functional is supported by a benchmark study of water over alumina where both adsorption energy and structural parameters were found to be in agreement with both MP2 methods and hybrid functionals like B3LYP and HSE06 40 . Furthermore, the functional have been extensively used in the community when computing adsorption energies(PBE, PW91) [41][42][43][44] .…”

Section: Computational Detailsmentioning

confidence: 99%

(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state

Blanck

Martí

Loehlé

et al. 2021

The Journal of Chemical Physics

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To accelerate the conversion to more sustainable lubricants, there is a need for an improved understanding of the adsorption at the solid/liquid interface. As a first step, the DFT computed adsorption energies can be used to screen the ability of additives to cover a surface. Analogously to what has been found in catalysis with the universal scaling relations, we investigate here if a general universal ranking of additives can be found, independently of the surface considered. We divided our set of 25 diverse representative molecules into aprotic and protic molecules. We compared their adsorption over alumina and hematite, which are models of surface oxidized aluminum and steel, respectively. The adsorption energy ranking of our set is not strongly affected by alumina hydration.In contrast, adsorption on hematite is more strongly affected by hydration since all exposed Fe Lewis acid sites are converted into hydroxylated Brønsted basic sites. However, the ranking obtained on hydrated hematite is close to the one obtained on dry alumina, paving the road to a fast screening of additives. In our library, protic molecules are more strongly adsorbed than non-protic molecules. In particular, methyl and dimethyl phosphates are the most strongly adsorbed ones, followed by Nmethyldiethanolamine, succinimide and ethanoic acid. Additives combining these functional groups are expected to strongly adsorb at the solid/liquid interface and, therefore, likely to be relevant components of lubricant formulations.

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Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces

Cited by 26 publications

References 71 publications

Characteristics and Distribution of Organic Phosphorus Fractions in the Surface Sediments of the Inflow Rivers around Hongze Lake, China

Characteristics and Distribution of Organic Phosphorus Fractions in the Surface Sediments of the Inflow Rivers around Hongze Lake, China

Surface Functionalization of Activated Carbon with Phosphonium Ionic Liquid for CO2 Adsorption

(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state

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