Quantum chemical study on gas phase pyrolysis of p-isopropenylphenol

Verma, Anand Mohan; Kawale, Harshal D.; Agrawal, Kushagra; Kishore, Nanda

doi:10.1016/j.jmgm.2018.02.018

Cited by 5 publications

(1 citation statement)

References 33 publications

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“…Therefore, quantum chemistry-based DFT was used to predict the potential interactions in the FBF process. Thermodynamic parameters like the Gibbs free energy and heat of formation can be used to determine the most possible reactions that can take place in processes like Fenton oxidation [27].…”

Section: Quantum Computational Detailsmentioning

confidence: 99%

Fenton oxidation treatment of recalcitrant dye in fluidized bed reactor: Role of SiO₂ as carrier and its interaction with fenton's reagent

Bello

Raman

Asghar

2019

Env Prog and Sustain Energy

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The role of SiO2 and its interaction with Fenton's reagent in fluidized bed Fenton (FBF) process were investigated in this work. Due to the inherent complexity of fluidized bed process, theoretical and experimental approaches were adopted in the study. Quantum computational approach was employed to predict the thermodynamic feasibilities of the possible interactions in the process. Experiments were conducted to study the effect of carrier loading and its contribution to the pollutant removal. FESEM/EDX and FTIR analyses were used to investigate the changes on the surface of the carriers due to interaction with Fenton's reagent. The results of quantum analysis show that with ΔG = −0.3263052 kcal/mol, complex formation between SiO2 and H2O2 is highly feasible. This is attributed to the siloxane bridge (Si–O–Si) of the SiO2 network. The experimental results revealed that carrier loading has a positive effect on the process and more than 23% of the initial COD can be removed through adsorption. The fluidization process resulted in 20% higher COD removal compared to the conventional Fenton oxidation. The results of both experimental and quantum computation indicated that besides iron crystallization on the carriers, other interactions are also possible in the FBF process. © 2019 American Institute of Chemical Engineers Environ Prog, 38:e13146, 2019

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Section: Quantum Computational Detailsmentioning

confidence: 99%

Fenton oxidation treatment of recalcitrant dye in fluidized bed reactor: Role of SiO₂ as carrier and its interaction with fenton's reagent

Bello

Raman

Asghar

2019

Env Prog and Sustain Energy

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Elucidation of novel mechanisms to produce value-added chemicals from vapour phase conversion of ferulic acid

2018

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Catalytic oxidation of NO at ambient temperature over the chars from pyrolysis of sewage sludge

et al. 2020

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Quantum chemical study on gas phase pyrolysis of p-isopropenylphenol

Cited by 5 publications

References 33 publications

Fenton oxidation treatment of recalcitrant dye in fluidized bed reactor: Role of SiO₂ as carrier and its interaction with fenton's reagent

Fenton oxidation treatment of recalcitrant dye in fluidized bed reactor: Role of SiO₂ as carrier and its interaction with fenton's reagent

Elucidation of novel mechanisms to produce value-added chemicals from vapour phase conversion of ferulic acid

Catalytic oxidation of NO at ambient temperature over the chars from pyrolysis of sewage sludge

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Quantum chemical study on gas phase pyrolysis of p-isopropenylphenol

Cited by 5 publications

References 33 publications

Fenton oxidation treatment of recalcitrant dye in fluidized bed reactor: Role of SiO2 as carrier and its interaction with fenton's reagent

Fenton oxidation treatment of recalcitrant dye in fluidized bed reactor: Role of SiO2 as carrier and its interaction with fenton's reagent

Elucidation of novel mechanisms to produce value-added chemicals from vapour phase conversion of ferulic acid

Catalytic oxidation of NO at ambient temperature over the chars from pyrolysis of sewage sludge

Contact Info

Product

Resources

About

Fenton oxidation treatment of recalcitrant dye in fluidized bed reactor: Role of SiO₂ as carrier and its interaction with fenton's reagent

Fenton oxidation treatment of recalcitrant dye in fluidized bed reactor: Role of SiO₂ as carrier and its interaction with fenton's reagent