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Experimental and DFT study on the removal of sulfadiazine by activated carbon prepared from Rubus alceifolius

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Abstract

This study describes the synthesis of activated carbon from locally derived biomass Rubus alceifolius using ZnCl2 as an activating agent for sulfadiazine (SDZ) removal from wastewater. The adsorbent material was characterized by Fourier transform infrared (FTIR), powder X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscope (SEM), N2 adsorption–desorption isotherms, and zero-point charge (pHzpc). Brunauer–Emmett–Teller (BET) surface area and total pore volume of the synthesized carbon were found to be 233 m2 g−1 and 0.16 cm3 g−1, respectively. Batch adsorption studies were carried out under varying initial concentrations, adsorbent dosage, temperature, contact time, and pH to comprehend the effects of different operating parameters on the removal efficiency for sulfadiazine from wastewater. The equilibrium isotherm study fitted well with the Langmuir model with maximum adsorption capacity (qm) of 29.57 mg g−1. The adsorption kinetic was best fitted by the pseudo-second-order model. Thermodynamic process of adsorption of SDZ onto activated carbon was found to be spontaneous and endothermic. Theoretical investigations using density functional theory (DFT) calculations suggested that the adsorption of SDZ onto functionalized activated carbon is favorable. Among the oxygen-containing functional groups, the carboxyl group appeared to have the largest effect on the adsorption process. However, DFT calculation showed that the presence of all three oxygen-containing functional groups enhanced the adsorption of SDZ, compared with pristine activated carbon.

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Data availability

The data can be accessed on request from the authors.

Abbreviations

RAAC:

Rubus alceifolius activated carbon

SDZ:

Sulfadiazine

DFT:

Density functional theory

pHpzc :

Zero-point charge

AC:

Activated carbon

AC_P:

Pristine AC

AC_COOH:

COOH functionalized AC

AC_OH:

–OH functionalized AC

AC_CHO:

–CHO functionalized AC

OH + CHO + COOH_AC:

–OH, –COOH, –CHO functionalized AC

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Acknowledgements

We acknowledge Prof. Upasana Bora Sinha, Department of Chemistry, Nagaland University, for extending computational facilities.

Funding

The author Raplang Steven Umdor is grateful to the Ministry of Tribal Affairs for NFST fellowship (202122-NFST-MEG-01069), Shisak Sharma and Imotila T. Longchar to University Grant Commission, New Delhi, for UGC Non-NET fellowship (NU/RDC/NNF-82/2020–928 and NU/RDC-200(1)-8/NNF/2022–3367), and Suraj Kumar acknowledges the financial assistance provided by the Department of Science and Technology as INSPIRE Fellowship (IF190895).

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Authors and Affiliations

  1. Department of Chemistry, Nagaland University, Lumami, 798627, Nagaland, India

    R. S. Umdor, S. L. Ezung, S. Sharma, S. Kumar, I. T. Longchar & D. Sinha

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  1. R. S. Umdor
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  2. S. L. Ezung
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  3. S. Sharma
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Contributions

Raplang Steven Umdor: conceptualization, methodology, investigation, writing—original draft; Soremo L. Ezung: visualization, writing—review and editing; Shisak Sharma: visualization, writing—review and editing; Suraj Kumar: software, visualization, and reviewing; Imotila T Longchar: visualization, reviewing, and validation; Dipak Sinha: conceptualization, supervision, writing—review and editing.

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Correspondence to D. Sinha.

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Umdor, R.S., Ezung, S.L., Sharma, S. et al. Experimental and DFT study on the removal of sulfadiazine by activated carbon prepared from Rubus alceifolius. Biomass Conv. Bioref. (2024). https://doi.org/10.1007/s13399-024-05488-3

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