Computational study on persulfate activation by two-dimensional carbon materials with various nitrogen proportions for carbamazepine oxidation in wastewater: The essential role of graphitic N atoms
2023
Jing, Binghua | Zhou, Junhui | Li, Didi | Ao, Zhimin
Two-dimensional carbon materials with various N atom proportions (2D-CNMs) are constructed to clarify the optimal catalyst for carbamazepine (CBZ) oxidation and the inner mechanism for persulfate-based advanced oxidation processes (P-AOPs). Results show that peroxydisulfate (PDS) can be activated by all 2D-CNMs with the order of C₃N > C₇₁N > graphene > C₂N > CN, while C₃N is the only catalyst for peroxymonosulfate (PMS) activation. The C₃N with the maximum graphitic N can activate PDS and PMS in a wide temperature range at any pH, and demonstrates the optimal CBZ oxidation performance. Notably, the graphitic N atoms promote P-AOPs from five aspects: (i) electron structure, (ii) electrical conductivity, (iii) electron transfer from persulfate to catalysts, (iv) electron jump of co-system before and after activation, (v) interaction between catalyst and persulfate. The most vigorous activity of C₃N is attributed to the greatest number of graphitic N. This work clarifies the essential role of graphitic N atoms with implications for the catalyst design, and facilitates the environmental applications of P-AOPs for micropollutant abatement.
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