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<p>In this study, carbon-doped ZnO nanoparticles (C–ZnO) were synthesized via a dual-functional green route using rambutan (<i>Nephelium lappaceum</i> L.) peel extract as both a natural reducing/stabilizing agent and an in situ carbon source, eliminating the need for external dopants. This biomass-derived strategy enables waste valorization, cost reduction, and controlled carbon incorporation for enhanced photocatalytic activity. Systematic optimization of calcination temperature (400–800&#xa0;°C) and time (4–8&#xa0;h) revealed that C–ZnO calcined at 600&#xa0;°C for 6&#xa0;h exhibited optimal structural and electronic properties, including moderate carbon content (8.18 wt%) and a narrowed band gap of 3.08&#xa0;eV. XRD and Raman analyses confirmed the formation of wurtzite ZnO with substitutional/interstitial carbon incorporation and embedded graphitic carbon domains (I<sub>D</sub>/I<sub>G</sub> &lt; 1), while FTIR validated Zn–O and carbon-related functional groups. Compared with pristine ZnO photocatalysts reported in the literature, the optimized C–ZnO sample exhibited markedly enhanced photocatalytic performance, achieving up to 99.75% methylene blue degradation under UV irradiation (180&#xa0;min, pH 11, 10&#xa0;mg L<sup>−1</sup> MB, 50&#xa0;mg catalyst). Radical scavenging experiments identified ·OH, ·O<sub>2</sub><sup>−</sup>, and h⁺ as the dominant reactive species, and the catalyst retained over 73% of its activity after five successive cycles. Density functional theory (DFT) calculations revealed that carbon doping introduces mid-gap states at 1.62&#xa0;eV via C 2p–O 2p hybridization, narrows the band gap, and promotes charge redistribution within the ZnO lattice, thereby improving charge separation and photocatalytic efficiency. These combined experimental and theoretical results demonstrate that biomass-derived carbon doping is an effective and sustainable strategy for tuning the electronic structure of ZnO toward high-performance photocatalytic environmental remediation.</p>

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Green Synthesis and DFT Insight into Carbon-Doped ZnO Nanoparticles Derived from Rambutan Peel for Enhanced Photocatalytic Performance

  • 期刊论文

  • 发表日期：

    2026年6月2日

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  • Tran Do Dat,
  • Phan Van Qui,
  • Pham Thanh Cong,
  • Nguyen Thi Ngoc Huyen,
  • Dang The Hien,
  • Nguyen Thi Van Anh

摘要

In this study, carbon-doped ZnO nanoparticles (C–ZnO) were synthesized via a dual-functional green route using rambutan (Nephelium lappaceum L.) peel extract as both a natural reducing/stabilizing agent and an in situ carbon source, eliminating the need for external dopants. This biomass-derived strategy enables waste valorization, cost reduction, and controlled carbon incorporation for enhanced photocatalytic activity. Systematic optimization of calcination temperature (400–800 °C) and time (4–8 h) revealed that C–ZnO calcined at 600 °C for 6 h exhibited optimal structural and electronic properties, including moderate carbon content (8.18 wt%) and a narrowed band gap of 3.08 eV. XRD and Raman analyses confirmed the formation of wurtzite ZnO with substitutional/interstitial carbon incorporation and embedded graphitic carbon domains (ID/IG < 1), while FTIR validated Zn–O and carbon-related functional groups. Compared with pristine ZnO photocatalysts reported in the literature, the optimized C–ZnO sample exhibited markedly enhanced photocatalytic performance, achieving up to 99.75% methylene blue degradation under UV irradiation (180 min, pH 11, 10 mg L−1 MB, 50 mg catalyst). Radical scavenging experiments identified ·OH, ·O2−, and h⁺ as the dominant reactive species, and the catalyst retained over 73% of its activity after five successive cycles. Density functional theory (DFT) calculations revealed that carbon doping introduces mid-gap states at 1.62 eV via C 2p–O 2p hybridization, narrows the band gap, and promotes charge redistribution within the ZnO lattice, thereby improving charge separation and photocatalytic efficiency. These combined experimental and theoretical results demonstrate that biomass-derived carbon doping is an effective and sustainable strategy for tuning the electronic structure of ZnO toward high-performance photocatalytic environmental remediation.