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Mechanism of Eu(III), La(III), Nd(III), and Th(IV) removal by g-C3N4 based on spectroscopic analyses and DFT theoretical calculations

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Abstract

Spectroscopy and density functional theory (DFT) were employed to study the mechanism of Eu(III), La(III), Nd(III), and Th(IV) ions adsorption on graphitic carbon nitrides (g-C3N4) from aqueous solutions. Two structures of g-C3N4 were obtained using DFT calculation, triazine (C3N4a) and tris-triazine (C3N4b) units. The g-C3N4 layer structure possessed a large amount of = N–, –NH–, –NH2, C–N, and C = N, groups. The basic triazine units and surface functional groups remained after the reaction with ions and generated a three-coordinated (C3N4a-Eu/La/Nd/Th) structure with ions bound above the C3N4a plane and six-coordinated (C3N4b-Eu/La/Nd/Th) structure where the ion was trapped within the C3N4b plane possessing higher sorption energy and coordination number. Moreover, after reaction with Eu and Nd, the three-coordinated structure derived two structures (C3N4a-Eu/Nd-A, C3N4a-Eu/Nd-B) due to the lower sorption energy, which indicated the stability of the six coordination structure was higher than that of three coordination structure.

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All data generated or analyzed during this study are included in this published article and upon request data can be available from the corresponding author on reasonable request.

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Funding

The work was supported by the Zhejiang Basic Public Welfare Research project in 2018 year (LGG18B070002). Prof. S. Zhou from Zhejiang university was great appreciated the DFT calculations.

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Authors and Affiliations

  1. School of Civil Engineering, Shaoxing University, Zhejiang, 312000, People’s Republic of China

    Xiangyue Wei & Yixin Pan

  2. Key Laboratory of Rock Mechanics and Geohazards of Zhejiang Province, Shaoxing University, Zhejiang, 312000, People’s Republic of China

    Xiangyue Wei & Yixin Pan

  3. Key Laboratory of Clean Dyeing and Finishing Technology of Zhejiang Province, Shaoxing University, Zhejiang, 312000, People’s Republic of China

    Manli Li

  4. School of Chemistry and Chemical Engineering, Shaoxing University, Zhejiang, 312000, People’s Republic of China

    Wensheng Linghu

  5. College of Materials & Environmental Engineering, Hangzhou Dianzi University, Hangzhou, 310018, Zhejiang, People’s Republic of China

    Xiaojie Guo

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  1. Xiangyue Wei
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Contributions

XW contributed to validation, formal analysis, and investigation. YP contributed to conceptualization, supervision, and writing—original draft. ML contributed to visualization. WL contributed to funding acquisition. XG contributed to writing—review and editing.

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Correspondence to Yixin Pan.

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Wei, X., Pan, Y., Li, M. et al. Mechanism of Eu(III), La(III), Nd(III), and Th(IV) removal by g-C3N4 based on spectroscopic analyses and DFT theoretical calculations. Res Chem Intermed 49, 2691–2704 (2023). https://doi.org/10.1007/s11164-023-04954-3

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