Both theory and experiment show that sp 2 carbon nanomaterials doped with N have great potential as high-efficiency catalysts for oxygen reduction reactions (ORR). At present, there are theoretical studies that believe that C-sites with positive charge or high-spin density values have higher adsorption capacity, but there are always some counter examples, such as the N-doped graphene nanoribbons with edge defects (ND-GNR) of this paper. In this study, the ORR mechanism of ND-GNR was studied by density functional theory (DFT) calculation, and then the carbon ring resonance energy was analyzed from the perspective of chemical graph theory to elucidate the cause and distribution of active sites in ND-GNR. Finally, it was found that the overpotential of the model can be adjusted by changing the width of the model or dopant atoms while still ensuring proper adsorption energy (between 0.5 and 2.0 eV). The minimum overpotential for these models is approximately 0.36 V. These findings could serve as guidelines for the construction of efficient ORR carbon nanomaterial catalysts.

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Phosphorus-doped graphene is known to exhibit good electrocatalytic activity for oxygen reduction reaction (ORR). While the ORR activity of P-doped graphene nanoribbons (PGNR) is still unclear. Taking the common graphene nanoribbons with the edges of armchair as an example in this study, we research the mechanistic investigation of ORR on the PGNR under acidic electrolytic conditions by density functional theory (DFT). Based on the keen observation of the atomic charge distribution and adsorption energy at different sites, P atom in PGNR is considered to be the strongest adsorption site with oxygen. Detailed ORR mechanistic was deduced by the investigation of reaction heat, reaction barrier for each possible step and molecular dynamics (MD) simulation. Based on our calculations, when the contribution of the intermediate product to the ORR activity is not considered, PGNR does not possess the property as an ORR catalyst due to several high reaction barriers and some endothermic reactions for ORR path.

Aniline is a kind of refractory contaminant that is difficult to be degraded by microorganisms. Ozone is a green and efficient reagent to oxidize aniline, while the ozone oxidation efficiency is restricted by the low ozone mass transfer rate. Micro-nano bubble ozonation has been developed as a new method to significantly improve the ozone utilization rate, while the characteristics of ozone micro-nano bubble when compared with dissolved ozone is not clear. The paper carried out batch experiments to research the oxidation effect of aniline by ozone water (OW) and ozone micro-nano bubble water (OMNBW), and found that the degradation rate of aniline by OMNBW was 2.8~5.9% higher than that by OW. The increase of pH had a negative effect on the degradation of aniline by OW and OMNBW. SO42-, Cl-, HCO­3- and Mg2+ could inhibit the degradation efficiency by 0.04%, 0.99%, 0.44% and 10.4% for OW, while the ratios were 1.1%, 6.4%, 4.1% and 1.5% for OMNBW. The addition of humic acid and fulvic acid could decrease the oxidation rate of aniline by 35% and 49% for OW, while the ratios were 41% and 62% for OMNBW. Through quenching experiment, it was found that the direct oxidation by ozone molecules and the indirect oxidation by superoxide radicals were main pathways for aniline oxidation by OW and OMNBW. This work provided a practical guide for the application of OMNBW in wastewater and groundwater treatment process.