Adsorption of basic dyes onto activated carbon: Experimental and theoretical investigation of chemical reactivity of basic dyes using DFT-based descriptors

Souza, Thielle Nayara Vieira de; Carvalho, Samira Maria Leão de; Vieira, Melissa Gurgel Adeodato; Silva, Meuris Gurgel Carlos da; Brasil, Davi do Socorro Barros

doi:10.1016/j.apsusc.2018.04.087

Cited by 160 publications

(49 citation statements)

References 66 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The fast increase in adsorption percent from 76.8%-92.5% for 0.1-0.4 g dose might be attributed to the availability of greater number of active sites provided through increased dose of adsorbent while the slow increase from 92.5%-96.8% for 0.4-0.6 g dose might be due to the saturation of the active sites or it might be due to the hindrance provided by the loaded dye molecules to the approaching dye molecules (Fig. 1b) [37].…”

Section: Effect Of Dosementioning

confidence: 98%

Synthesis of porous iron – zirconium mixed oxide fabricated ethylene diamine composite for removal of cationic dye

Kumari¹,

Dey²

2019

Desalination and Water Treatment

View full text Add to dashboard Cite

Synthesis of iron-zirconium binary oxide fabricated ethylene diamine (IZBO-en) composite involved two step synthesis including mixed binary oxide synthesis followed by synthesis of binary oxide-ethylene diamine composite. Mixed binary oxide was synthesized by co-precipitation method using ammonia as neutralizing agent. Binary oxide based ethylene diamine composite was synthesized using sodium dodecyl sulfate and potassium persulfate as reagents in reaction. Yield of product was 88%. Characterization of the material was done using Fourier-transform infrared spectroscopy, scanning electron microscopy, and Brunauer-Emmett-Teller analysis. Surface area was found to be 54.74 m 2 g-1. The synthesized material was efficient for removal of cationic dye methylene blue which is known for its toxicological effects. Adsorption parameters like contact time, dose, interference and pH were studied. Maximum adsorption capacity was found to be 242.79 mg g-1. Kinetic data suggested the mechanism of adsorption follows pseudo-second-order rate (R 2 = 0.998) with a rate constant of 2.788 mg g-1 min-1 and follows Langmuir adsorption isotherm model (R 2 = 0.987). Thermodynamic study revealed the process to be spontaneous and feasible with large negative free energy (ΔG =-9.54 kJ mol-1). Column study shows a removal of 600 ml 2 mg L-1 with 1 g material. Desorption was achieved with 79% regeneration in acidic medium. Real wastewater from nearby textile industry was tested and found to get decolourized with the material. In conclusion, IZBO-en can be efficiently used in detoxification of cationic dyes.

show abstract

Section: Effect Of Dosementioning

confidence: 98%

Synthesis of porous iron – zirconium mixed oxide fabricated ethylene diamine composite for removal of cationic dye

Kumari¹,

Dey²

2019

Desalination and Water Treatment

View full text Add to dashboard Cite

show abstract

“…The porous adsorption isotherm is available for pore structure analysis by multiplying numerous single pore adsorption isotherms via the PSD functions corresponding to the covered pore size range under the Tarazona state equation . As one of the most advanced computation models for PSD analysis, DFT has been widely applied to various porous materials, especially nanoporous carbon, with a main measurement range of 0.35‐100 nm . Normally the computation models based on traditional macroscopic thermodynamics (such as D‐R, BJH or H‐K) assume gas to be in a macroscopic‐free state and neglect the restriction on the molecule motion in micropores or slot‐shaped pores, causing the pore size underestimation.…”

Section: Methodsmentioning

confidence: 99%

“…33,34 As one of the most advanced computation models for PSD analysis, DFT has been widely applied to various porous materials, especially nanoporous carbon, with a main measurement range of 0.35-100 nm. 35,36 Normally the computation models based on traditional macroscopic thermodynamics (such as D-R, BJH or H-K) assume gas to be in a macroscopic-free state and neglect the restriction on the molecule motion in micropores or slotshaped pores, causing the pore size underestimation. On the other hand, DFT can match the molecular properties of gas adsorbate with the adsorption properties in corresponding pore size range.…”

Section: Co 2 Adsorption Experimentsmentioning

confidence: 99%

Methane adsorption constrained by pore structure in high‐rank coals using FESEM, CO₂ adsorption, and NMRC techniques

Liu

Cai

Zhou

2019

Energy Science & Engineering

View full text Add to dashboard Cite

To evaluate the impacts of nanopores of high‐rank coals on coalbed methane adsorption and storage, 12 anthracite and semianthracite coal samples from Yangquan and Shouyang blocks in the Qinshui Basin were investigated. Field emission scanning electron microscopy (FESEM) and CO2 adsorption combined with nuclear magnetic resonance cryoporometry (NMRC) experiments were used to evaluate the pore structure with diameters ranging from 0 to 500 nm and their impact on adsorption capacity based on qualitative and quantitative analysis. The results show that a coalification jump from semianthracite to anthracite occurred in the study area due to the magmatic intrusion. In the process, the volume of supermicropores and micropores largely increased while the volume of transition pores and mesopores decreased slightly. Additionally, vitrinite gets purified and enriched during the rapid maturation of coal reservoir, which is beneficial to the microporous structure development. The pore size distribution (PSD) of anthracite is mainly divided into two types, which are in serrated and decreasing forms, respectively. Higher vitrinite content can promote the formation of decreasing type (type II), which corresponds to a lower degree of complexity. The fractal dimensions indicate that the heterogeneity of coal samples is increasing with the decrease in pore size. Accordingly, the increase in pore heterogeneity corresponds to the lower adsorption capacity. The main pore sizes that contribute to CBM adsorption include two parts: 25‐30 nm and 50‐60 nm. For the supermicropores with large specific surface areas, the pore system detected by CO2 molecules is not conducive to CBM adsorption, while the increase in pore volume can improve the adsorption rate and capacity of CO2. These findings are vital for a precisely understanding of nanoscale pores as well as future CBM exploitation.

show abstract

“…As estruturas foram otimizadas com base no método da teoria do funcional da densidade (DFT) usando a aproximação da densidade funcional híbrida B3LYP, juntamente com a base 6-31G como parâmetros de cálculo pelo programa Gaussian, onde a energia mínima foi verificada. Os cálculos de frequência foram para confirmar os pontos estacionários, garantindo que não houvesse frequências imaginárias, mostrando assim que as estruturas correspondiam à energia local mínima (SOUZA et al, 2018).…”

Section: Diallyltrisulfideunclassified

Estudo in Silico Do Potencial Farmacológico Do Óleo Essencial Dos Componentes Majoritários Do Cipó Dalho (Adenocalymma Alliaceum)

Mochiutti¹,

Martelli²,

Carvalho³

et al. 2019

Blucher Chemical Engineering Proceedings

Self Cite

View full text Add to dashboard Cite

Adsorption of basic dyes onto activated carbon: Experimental and theoretical investigation of chemical reactivity of basic dyes using DFT-based descriptors

Cited by 160 publications

References 66 publications

Synthesis of porous iron – zirconium mixed oxide fabricated ethylene diamine composite for removal of cationic dye

Synthesis of porous iron – zirconium mixed oxide fabricated ethylene diamine composite for removal of cationic dye

Methane adsorption constrained by pore structure in high‐rank coals using FESEM, CO₂ adsorption, and NMRC techniques

Estudo in Silico Do Potencial Farmacológico Do Óleo Essencial Dos Componentes Majoritários Do Cipó Dalho (Adenocalymma Alliaceum)

Contact Info

Product

Resources

About

Adsorption of basic dyes onto activated carbon: Experimental and theoretical investigation of chemical reactivity of basic dyes using DFT-based descriptors

Cited by 160 publications

References 66 publications

Synthesis of porous iron – zirconium mixed oxide fabricated ethylene diamine composite for removal of cationic dye

Synthesis of porous iron – zirconium mixed oxide fabricated ethylene diamine composite for removal of cationic dye

Methane adsorption constrained by pore structure in high‐rank coals using FESEM, CO2 adsorption, and NMRC techniques

Estudo in Silico Do Potencial Farmacológico Do Óleo Essencial Dos Componentes Majoritários Do Cipó Dalho (Adenocalymma Alliaceum)

Contact Info

Product

Resources

About

Methane adsorption constrained by pore structure in high‐rank coals using FESEM, CO₂ adsorption, and NMRC techniques