Phenol adsorption mechanism on the zinc oxide surface: Experimental, cluster DFT calculations, and molecular dynamics simulations

Dehmani, Younes; Lgaz, Hassane; Alrashdi, Awad A.; Lamhasni, Taibi; Abouarnadasse, Sadik; Chung, Ill‐Min

doi:10.1016/j.molliq.2020.114993

Cited by 33 publications

(14 citation statements)

References 53 publications

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“…A qualitative comparison of the obtained spectra of the reaction product shows the presence of CH in the aromatic ring and double C =C bonds, valence vibrations of C= O groups of carbonyl compounds, the band 3059 cm -1 corresponds to the presence of double C=C bonds, the band 3424 cm -1 may refer to vibrations of hydroxyl groups of the intermediate compound hydroquinone. The band in the region of 1678 cm −1 and the intense band in the region of 1646 cm −1 refers to fluctuations in the bonds of the C=O carbonyl group of benzoquinone [40][41][42][43][44][59][60][61][62]. The peaks of 1366 cm -1 and 1310 cm -1 may relate to fluctuations in the C-H and C-C bonds of the quinone ring (Fig.…”

Section: Results Of Testing the Synthesized Catalysts In The Oxidatio...mentioning

confidence: 99%

“…The shift of the absorption bands with respect to the PEI spectrum is observed, as well as the shift of the bands characteristic of the bonds of the NH group in the region of 1649 cm -1 . The complexity of the spectra in this area did not allow us to find out the participation of PEI in the formation of complexes with metal ions [51][52][53][54][55][56][57][58][59][60][61][62].…”

Section: Characterization Of Magnetic Compositesmentioning

confidence: 99%

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Synthesis, Characterization of Magnetic Composites and Testing of Their Activity in Liquid-phase Oxidation of Phenol with Oxygen

Dossumova¹,

Shakiyeva²,

Muktaly³

et al. 2022

Preprint

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The development and improvement of methods for the synthesis of environmentally friendly catalysts based on base metals is currently an urgent and promising task of modern catalysis. Catalysts based on nanoscale magnetite and maghemite have fast adsorption-desorption kinetics and high chemical activity. The purpose of this work was to obtain magnetic composites, determine their physicochemical characteristics and verify their activity in the process of liquid-phase oxidation of phenol with oxygen. Magnetic nanocomposites were obtained by chemical co-deposition of salts of ferrous and trivalent iron. The synthesized magnetic composites were studied by X-ray diffractometry, energy dispersive X-ray fluorescence and Mössbauer spectroscopy, IR-Fourier spectroscopy, elemental analysis. To increase the catalytic activity in oxidative processes, the magnetite surfaces were modified using cobalt nitrate salt. Further, CoFe2O4 was stabilized by adding polyethylenimine (PEI) as a surfactant. Preliminary studies of the oxidation of phenol with oxygen, as the most typical environmental pollutant were carried out on the obtained Fe3O4, CuFe2O4, CoFe2O4/PEI catalysts. The spectrum of the reaction product shows the presence of CH in the aromatic ring and double C=C bonds, stretching vibrations of the C=O groups of carbonyl compounds; the band at 3059 cm–1 corresponds to the presence of double C=C bonds, the band at 3424 cm–1 hydroquinone compounds. The band at 1678 cm–1 and the intense band at 1646 cm–1 refer to vibrations of the С=О bonds of the carbonyl group of benzoquinone. Peaks at 1366 cm–1 and 1310 cm–1 can be related to the vibrations of C–H and C–C bonds of the quinone ring. Thus it was demonstrated that produced magnetic composites based on iron oxide are quite effective in the oxidation of phenol with oxygen.

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Section: Results Of Testing the Synthesized Catalysts In The Oxidatio...mentioning

confidence: 99%

Section: Characterization Of Magnetic Compositesmentioning

confidence: 99%

Synthesis, Characterization of Magnetic Composites and Testing of Their Activity in Liquid-phase Oxidation of Phenol with Oxygen

Dossumova¹,

Shakiyeva²,

Muktaly³

et al. 2022

Preprint

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“…This higher adsorption energy is achieved in an acidic environment where both phenol and zinc oxide have positive charges. In this situation, the water-bridged-H-bonds affect the stability and efficiency of the adsorption–adsorbent system …”

Section: Adsorption Mechanismmentioning

confidence: 99%

Elucidating the Sorption Mechanisms of Environmental Pollutants Using Molecular Simulation

Mousavi

Shadman

Habibi

et al. 2023

Ind. Eng. Chem. Res.

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With the global expansion of industrial activities, the entry of various pollutants into the environment has remained a serious issue. One of the best ways to remove these pollutants is to use the adsorption method. Understanding adsorption mechanisms to improve and optimize adsorbents are pivotal for adsorbent development. In this study, the application of molecular simulation in developing various adsorbents has been reviewed. A variety of molecular simulation methods such as molecular dynamics (MD), density functional theory (DFT), hybrid quantum and classical molecular dynamics (QM/MM), ab initio molecular dynamics (AIMD), and coarse-grained molecular dynamics have been used to study these processes. Although hardware limitations prevented researchers from using this method for real systems, this problem has been solved thanks to the development of computing power units (CPUs) and graphic processing units (GPUs). Due to the increasing use of molecular simulations, an attempt has been made to review previous work in this field. Investigations were conducted on various capabilities of molecular simulations in studying the adsorption process and its limitations. In addition to lowering the cost and time of industrial research, this study advances molecular simulations in academic studies. These simulations can reveal the mechanisms underlying adsorption and the selection, development, and design of suitable adsorbents and adsorption processes. Although investigating the adsorption mechanisms for the selection and design of the process is a complicated problem, this work tends to shed light on almost all types of molecular simulations and their applications in studying the adsorption process of removing various environmental pollutants by various adsorbents.

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“…Metal clusters have, nevertheless, been employed as models for metal surfaces and NPs owing to the confined number of atoms, which was easy to simulate by employing the most sophisticated and accurate quantum methods [274][275][276]. However, even though these models were useful for insights into the adsorbate-metal atom interactions, a cluster representation results in an increased number of undercoordinated metal sites, which often translates into unrealistic surface or NP electronic properties and chemical activities [277][278][279]. Consequently, cluster representations have been abandoned, giving place to the extended slab models obtained at the extent of the metal surface periodicity.…”

Section: Surface Modelmentioning

confidence: 99%

A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles

Farkaš

Leeuw

2021

Materials

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The focus of this review is on the physical and magnetic properties that are related to the efficiency of monometallic magnetic nanoparticles used in biomedical applications, such as magnetic resonance imaging (MRI) or magnetic nanoparticle hyperthermia, and how to model these by theoretical methods, where the discussion is based on the example of cobalt nanoparticles. Different simulation systems (cluster, extended slab, and nanoparticle models) are critically appraised for their efficacy in the determination of reactivity, magnetic behaviour, and ligand-induced modifications of relevant properties. Simulations of the effects of nanoscale alloying with other metallic phases are also briefly reviewed.

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Phenol adsorption mechanism on the zinc oxide surface: Experimental, cluster DFT calculations, and molecular dynamics simulations

Cited by 33 publications

References 53 publications

Synthesis, Characterization of Magnetic Composites and Testing of Their Activity in Liquid-phase Oxidation of Phenol with Oxygen

Synthesis, Characterization of Magnetic Composites and Testing of Their Activity in Liquid-phase Oxidation of Phenol with Oxygen

Elucidating the Sorption Mechanisms of Environmental Pollutants Using Molecular Simulation

A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles

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