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Novel synthesis of multicomponent porous nano-hybrid composite, theoretical investigation using DFT and dye adsorption applications: disposing of waste with waste

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Abstract

Extensive studies have shown that doping can enhance the properties of graphene, but the application to real industrial wastewater treatment and theoretical calculations are limited. In this study, the hybrid nanoadsorbent Cu, N co-doped graphene (Cu@NG) was successfully synthesized via green route using carbon rods from waste dry batteries, human urine and copper nitrate, then multiple characterizations, detailed density functional theory (DFT) theoretical calculations and comprehensive actual wastewater tests are performed in environmental applications to investigate the adsorption properties and mechanism. The results showed that Cu@NG surface is mesoporous, decorated with CuO crystals and doped with N atoms. The isotherms and kinetics were simulated by Langmuir and pseudo-second-order models, respectively. The theoretical maximum sorption for MB and CV on Cu@NG is 116.28 mg·g−1 and CV is 86.96 mg·g−1, respectively. Pilot tests with Cu@NG on real textile wastewater showed that COD, BOD and color were removed by 54.2%, 55.2% and 86.4%, respectively. The desorption rate of Cu@NG is approximately above 90% for both MB and CV on Cu@NG after six cycles of treatment. The DFT calculations confirmed the experimental results as MB is more reactive than CV molecules. Besides, interactions have been systematically investigated via topology and natural bond orbital (NBO) analyses. The process mechanism involved mainly electrostatic adsorption, π-π stacking interactions and H-bonding interactions and ion exchange.

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The datasets used and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

The authors are grateful to Dr. Turbasu Sengupta, Virginia Commonwealth University, USA, for his valuable comments.

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Department of Chemistry, Faculty of Science, New Valley University.

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Authors and Affiliations

  1. College of Natural Resources and Environment, Northwest A & F University, Yangling, 712100, China

    Tongtong Wang

  2. Chemistry Department, Faculty of Science, New Valley University, El-Kharja, 72511, Egypt

    Dalal Z. Husein

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  1. Tongtong Wang
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Contributions

Tongtong Wang was involved in investigation, software, analysis and interpretation of the data, visualization, formal analysis, writing—original draft. Dalal Z. Husein conceived and designed the experiments, DFT calculations and interpretations, resources, validation, characterization, writing—review and editing, supervision.

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Correspondence to Dalal Z. Husein.

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Highlights

• Waste batteries and human urine are reacted via green route to give the nanocomposite.

• The maximum removal capacity for MB and CV was 116.28 and 86.96 mg·g-1, respectively.

• In reality, COD, BOD and color were removed by 54.2%, 55.2% and 86.4%, respectively.

• Adsorption mechanisms include electrostatic, π- π and H-bonding interactions.

• DFT calculations confirmed the experimental results and composite reactivity.

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Wang, T., Husein, D.Z. Novel synthesis of multicomponent porous nano-hybrid composite, theoretical investigation using DFT and dye adsorption applications: disposing of waste with waste. Environ Sci Pollut Res 30, 8928–8955 (2023). https://doi.org/10.1007/s11356-022-20050-2

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