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<p>The continuous wastewater pollution due to organic dyes needs to be urgently addressed via an effective and environmentally friendly approach. The present research explores the synthesis of copper sulfide (CuS) and iron sulfide (FeS) chalcogenides via green synthesis (using onion extract) and chemical method for wastewater treatment. The green-synthesized CuS and FeS showed greater photocatalytic activity due to the small size of CuS-G and FeS-G chalcogenides around 5.27 and 6.67 nm, and a small band gap of about 2.63 and 2.87 eV, respectively. The synthesized CuS-C and CuS-G chalcogenides showed 89.13 and 89.07%, while FeS-C and FeS-G chalcogenides showed 41.66 and 47.26% degradation for methylene blue (MB) dye. The photocatalysis of MB followed first-order kinetics with k values of 0.094, 0.0934, 0.077, and 0.0934 min<sup>−1</sup> for CuS-G, CuS-C, FeS-C, and FeS-G, respectively. The DFT and pseudo-first-order analysis help determine the photocatalytic efficiency of chalcogenides. DFT calculations supported experimental findings, showing CuS chalcogenides had no electronic band gap and DFT analysis reveals that CuS-C exhibits a direct band interaction at the G-point and high electronic density (41 eV) below the Fermi level, facilitating superior electron excitation. Consequently, CuS-C achieved the highest photocatalytic degradation (89.9%). Additionally, green-synthesized FeS-G outperformed chemical FeS-C due to a narrower 1 eV forbidden zone and lower 0.37 eV band gap. Overall, CuS demonstrated superior photocatalytic efficacy, supported by both experimental and theoretical data. Thus, it is evident that green-synthesized chalcogenides can be an effective alternative to chemically synthesized NPs.</p>

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Exploring Iron and Copper Chalcogenides as Promising Photocatalysts for Wastewater Application: An Experiment & DFT Analysis

  • 期刊论文

  • 发表日期：

    2026年4月16日

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  • Shaista Ali,
  • Aliya Zahid,
  • Muhammad Haider Saleem,
  • Nida Tahir,
  • Muhammad Akhyar Farrukh,
  • Aniza Latif,
  • Nadia Khalid,
  • Fizza Naseem

摘要

The continuous wastewater pollution due to organic dyes needs to be urgently addressed via an effective and environmentally friendly approach. The present research explores the synthesis of copper sulfide (CuS) and iron sulfide (FeS) chalcogenides via green synthesis (using onion extract) and chemical method for wastewater treatment. The green-synthesized CuS and FeS showed greater photocatalytic activity due to the small size of CuS-G and FeS-G chalcogenides around 5.27 and 6.67 nm, and a small band gap of about 2.63 and 2.87 eV, respectively. The synthesized CuS-C and CuS-G chalcogenides showed 89.13 and 89.07%, while FeS-C and FeS-G chalcogenides showed 41.66 and 47.26% degradation for methylene blue (MB) dye. The photocatalysis of MB followed first-order kinetics with k values of 0.094, 0.0934, 0.077, and 0.0934 min−1 for CuS-G, CuS-C, FeS-C, and FeS-G, respectively. The DFT and pseudo-first-order analysis help determine the photocatalytic efficiency of chalcogenides. DFT calculations supported experimental findings, showing CuS chalcogenides had no electronic band gap and DFT analysis reveals that CuS-C exhibits a direct band interaction at the G-point and high electronic density (41 eV) below the Fermi level, facilitating superior electron excitation. Consequently, CuS-C achieved the highest photocatalytic degradation (89.9%). Additionally, green-synthesized FeS-G outperformed chemical FeS-C due to a narrower 1 eV forbidden zone and lower 0.37 eV band gap. Overall, CuS demonstrated superior photocatalytic efficacy, supported by both experimental and theoretical data. Thus, it is evident that green-synthesized chalcogenides can be an effective alternative to chemically synthesized NPs.