Metal-free photocatalysts for high efficient photocatalytic degradation of pollutants have attracted growing concern in recent years. Herein, relying on density functional theory (DFT) calculations, boron and phosphorus doped CN layers were explored for the potential of utilization as photocatalysts for 4, 5-dichloroguaiacol (4, 5-DCG) removal. Our computations revealed that the adsorption energy of 4, 5-DCG on B@N-doped CN layers were 26.56 kcal mol, and the ΔG of initial reactions of 4, 5-DCG with OH were also reduced onto the B@N-doped CN substrates. The band gap of B@N-doped CN was 2.27 eV. The obtained results showed that the doping of boron atom into CN layer narrows bandgap, and retains well catalytic performance and adsorption properties. Hence, B@N-doped CN layer is a promising photocatalyst for organic pollutants removal. Possible degradation pathways of 4, 5-DCG and aquatic toxicity assessment during degradation were also carried out. Products with higher toxicity would be formed and the transformation products were still toxic to three nutrient levels of aquatic organisms (green algae, fish, and daphnia).
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