Journal of Hazardous Materials, Journal Year: 2023, Volume and Issue: 464, P. 132924 - 132924
Published: Nov. 4, 2023
Language: Английский
Journal of Hazardous Materials, Journal Year: 2023, Volume and Issue: 464, P. 132924 - 132924
Published: Nov. 4, 2023
Language: Английский
Environmental Science & Technology, Journal Year: 2024, Volume and Issue: 58(10), P. 4781 - 4791
Published: Feb. 27, 2024
Metal-free carbon material-mediated nonradical oxidation processes (C-NOPs) have emerged as a research hotspot due to their excellent performance in selectively eliminating organic pollutants aqueous environments. However, the selective mechanisms of C-NOPs remain obscure diversity and active species. Herein, quantitative structure-activity relationship (QSAR) models were employed unveil origins C-NOP selectivity toward different oxidant systems. QSAR analysis based on adsorption descriptors revealed that depends potentials rather than interactions. dominance electronic effects decreases with increasing structural complexity pollutants. Moreover, threshold solely inherent nature not reactivity Notably, accuracy substituent (Hammett constants) theoretical (e.g., highest occupied molecular orbital energy, ionization potential, single-electron potential) is significantly influenced by state Overall, study findings reveal pollutant-oriented provide insight into application analysis.
Language: Английский
Citations
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Published: Jan. 29, 2024
Language: Английский
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Language: Английский
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Language: Английский
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Language: Английский
Citations
7