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Experimental and DFT + U Investigations of the Cu1-xCdxO Nanoparticles Synthesized for Photocatalytic Degradation of Organic Pollutants: Environmental Application

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Abstract

The present work focuses on the study of effect of Cd-doping on the structural, optical, and photocatalytic degradation efficiency of methylene blue (MB) and methylene orange (MO) dyes on ball-milled cum solid-state reaction synthesized copper oxide (CuO) nanoparticles. X-ray diffraction reveals the presence of a monoclinic CuO phase only, which confirms the successful doping of Cd in the CuO matrix. The XRD and TEM analysis suggests the shrinkage of particle size (47 to 40 nm) of CuO nanoparticles with increase of Cd-doping content. The optical studies also reveal the narrowing of CuO band gap from 3.48 to 3.43 eV with increase of doping percentage. XRD and PL analysis confirms the enrichment of structural defects of CuO lattice with introduction of dopant into it. Further, the DFT + U approach was used for crystal structure, state of density, and band structure evaluation. The sunlight-driven photocatalytic degradation activity of the samples was tested against pollutants (MO and MB dyes). The degradation efficiency of CuO nanoparticles was found to be enhanced with Cd-doping concentration. 3 mol% doped Cd-CuO shows the best degradation efficiency and successfully degrades 59% and 75% of MO and MB dyes in 240 min under sunlight irradiation. This excellent performance of Cd-doped CuO nanostructure makes it an appropriate candidate for various environmental applications such as removal of water pollutant.

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Acknowledgements

The authors thank Dr. Rajender Singh, SAIF, Panjab University-Chandigarh, India, for providing the TEM facility to complete this research work.

Funding

One of the authors, Jasvir Singh, gratefully acknowledges the University Grant Commission for providing UGC-BSR financial support to carry out this research work. Authors are thankful to the researches supporting project number (RSPD2023R993) for the financial support at King Saud University, Saudi Arabia.

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Authors and Affiliations

  1. Department of Physics, Guru Nanak Dev University, Amritsar, Punjab, 143005, India

    Gurdev Preet Singh, Jasvir Singh & K. J. Singh

  2. Department of Physics, B.A.M. Khalsa College Garhshankar, Hoshiarpur, Punjab, 144527, India

    Jasvir Singh

  3. King Abdullah Institute for Nanotechnology, King Saud University, P.O. Box-2455, 11451, Riyadh, Saudi Arabia

    Khalid Mujasam Batoo

  4. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box-2455, 11451, Riyadh, Saudi Arabia

    Ahmed Ahmed Ibrahim

  5. Department of Physics Applied Sciences, School of Engineering & Technology, H.N.B. Garhwal (A Central University), Srinagar Garhwal, Uttrakhand, 246174, India

    Om Prakash

  6. Department of Physics, Lyallpur Khalsa College, Jalandhar, Punjab, 144008, India

    Amritpal Singh Nindrayog

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Contributions

GPS: sample preparation, data curation and analysis, writing original draft, visualization, and methodology; JS: data analysis and interpretation, writing, review and editing, conceptualization and software; OP: data analysis and interpretation, writing and reviewing of original draft, and wisualization; KMB: resources conceptualization, reviewing and editing of the manuscript; AAI: resources, interpretation of results, reviewing and editing of the manuscript. ASN: data analysis and interpretation, interpretation of results; KJS: supervision, resources, conceptualization, interpretation of results, reviewing and editing of the manuscript; All the authors participated in the discussions to interpret the experimental results.

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Correspondence to K. J. Singh.

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Singh, G.P., Singh, J., Batoo, K.M. et al. Experimental and DFT + U Investigations of the Cu1-xCdxO Nanoparticles Synthesized for Photocatalytic Degradation of Organic Pollutants: Environmental Application. Water Air Soil Pollut 235, 117 (2024). https://doi.org/10.1007/s11270-024-06909-9

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