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- W4387456876 endingPage "108647" @default.
- W4387456876 startingPage "108647" @default.
- W4387456876 abstract "Emerging environmental contaminants have become a crucial environmental issue because of the highly toxic effluents emitted by factories. Ibuprofen (IBP), as a typical anti-inflammatory drug, is frequently detected in water sources. Therefore, its removal using various adsorbents has drawn great interest. Herein, the structural, electronic, energetic, and optical properties of pristine and transition metal-doped oxo-triarylmethyl (oxTAM) (TM = Sc, Ti, V, Cr, and Mn) for adsorption of the ibuprofen (IBU) drug were investigated using density functional theory (DFT) calculations implemented in Gaussian and VASP packages. Frontier molecular orbital (FMO), density of states (DOS), and electronic band structure results demonstrated that transition metal-doped oxTAM causes a significant reduction in the energy band gap (Eg) value of pristine oxTAM, with the highest decrease (30.14 %) in the case of Mn@oxTAM. It was found that transition metal doping onto oxTAM leads to an increase in the adsorption energies (1.20–2.64 eV) and charge density between transition metal and IBU. Natural bond orbital (NBO) analysis revealed that charge was effectively transferred from the IBU towards the transition metal, which was further analyzed by charge decomposition analysis (CDA). Furthermore, quantum theory of atoms in molecules (QTAIM), interaction region indicator (IRI), electron localization function (ELF), and radial distribution function (RDF) analyses revealed that the IBU is adsorbed on the Sc@oxTAM surface via covalent interactions, while electrostatic with partially covalent interactions are dominated in other TM@oxTAM complexes. The results suggest that TM doping on the oxTAM provides a new insight for developing photocatalyst-based covalent organic frameworks (COFs) to remove emerging pollutants in wastewater." @default.
- W4387456876 created "2023-10-10" @default.
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- W4387456876 date "2023-10-01" @default.
- W4387456876 modified "2023-10-11" @default.
- W4387456876 title "Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen" @default.
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- W4387456876 doi "https://doi.org/10.1016/j.jmgm.2023.108647" @default.
- W4387456876 hasPublicationYear "2023" @default.
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