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• W4385429400 abstract "AbstractDespite its potential importance, the computational chemistry of adsorption processes for wastewater treatment has received negligible attention. Exploring the literature shows several limitations in applying quantum chemistry to study adsorption processes in wastewater treatment. The choice of suitable functionals of density functional theory (DFT) is one of the critical limits of the current application of quantum chemistry in wastewater treatment. Therefore, in this work, we performed a benchmark study of sixteen DFT functionals (including dispersions) to select the most suitable one. The def2-TZVP basis set has been used with the sixteen DFT functionals. The sixteen DFT functionals are benchmarked to the CCSD(T)/CBS level of theory. We used four different pollutants (p-aminobenzoic acid, aniline, p-chloro phenol, and phenol) adsorbed on coronene to perform this benchmarking. In addition to the coronene and the pollutant, four explicit water molecules are used to consider the environmental effects. The results show that the functional MN15 and PW6B95-D3 have the lowest mean absolute deviation relative to the CCSD(T)/CBS adsorption energies. Overall, the functionals MN15, PW6B95-D3, ωB97X-V, M05-2X-D3, M05-D3, and M06-2X-D3 are recommended for studying the adsorption processes.Keywords: DFTAb-initioadsorption energywastewater treatment Disclosure statementNo potential conflict of interest was reported by the author(s).Data availability statementThe data used in this work is provided in the manuscript or in the supporting information.Additional informationFundingThis work has received support from the South African National Research Foundation (NRF, Grant number 145414). We would also like to thank the Central Research Fund of the University of the Free State. The authors are grateful to the Center for High Performance Computing (CHPC, Grant number CHEM0947) in South Africa for computational resources." @default.
• W4385429400 created "2023-08-01" @default.
• W4385429400 creator A5000341829 @default.
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• W4385429400 date "2023-07-31" @default.
• W4385429400 modified "2023-09-27" @default.
• W4385429400 title "DFT benchmarking for adsorption energy in wastewater treatment" @default.
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• W4385429400 doi "https://doi.org/10.1080/00268976.2023.2241919" @default.
• W4385429400 hasPublicationYear "2023" @default.
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