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Facile Synthesis of Barium-Doped Cadmium Sulfide Quantum Dots for the Treatment of Polluted Water: Experimental and Computational Investigations

[Image: see text] In this study, cadmium sulfide (CdS) quantum dots (QDs) and barium (Ba) (3 and 6 wt %)-doped CdS QDs were synthesized via a hydrothermal technique. The basic purpose of this work is to degrade methylene blue (MB) dye and evaluate density functional theory (DFT). The synthesized sam...

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Autores principales: Ur Rehman, Ata, Ikram, Muhammad, Haider, Ali, Raza, Muhammad Asif, Shujah, Tahira, Naz, Misbah, Ul-Hamid, Anwar, Shahzadi, Iram, Goumri-Said, Souraya, Kanoun, Mohammed Benali, Nabgan, Walid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9773348/
https://www.ncbi.nlm.nih.gov/pubmed/36570280
http://dx.doi.org/10.1021/acsomega.2c04862
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author Ur Rehman, Ata
Ikram, Muhammad
Haider, Ali
Raza, Muhammad Asif
Shujah, Tahira
Naz, Misbah
Ul-Hamid, Anwar
Shahzadi, Iram
Goumri-Said, Souraya
Kanoun, Mohammed Benali
Nabgan, Walid
author_facet Ur Rehman, Ata
Ikram, Muhammad
Haider, Ali
Raza, Muhammad Asif
Shujah, Tahira
Naz, Misbah
Ul-Hamid, Anwar
Shahzadi, Iram
Goumri-Said, Souraya
Kanoun, Mohammed Benali
Nabgan, Walid
author_sort Ur Rehman, Ata
collection PubMed
description [Image: see text] In this study, cadmium sulfide (CdS) quantum dots (QDs) and barium (Ba) (3 and 6 wt %)-doped CdS QDs were synthesized via a hydrothermal technique. The basic purpose of this work is to degrade methylene blue (MB) dye and evaluate density functional theory (DFT). The synthesized samples were characterized through X-ray powder diffraction (XRD), selected area electron diffraction (SAED), Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), high-resolution transmission electron microscopy (HR-TEM), UV–vis spectrophotometer, PL, and density functional theory (DFT). The XRD (structural analysis) confirmed that the hexagonal crystal structure and crystallinity increased upon doping. Selected area electron diffraction (SAED) analysis confirmed the polycrystalline nature of the prepared QDs. The functional groups have been investigated using FTIR analysis. The surface and structural morphologies of the synthesized specimen have been investigated by applying TEM and FE-SEM, and it was found to exhibit the topology of QDs. In addition, optical characteristics have been investigated via UV–vis absorption spectroscopy, which exhibited a bathochromic shift (red shift) as a consequence of the reduction of the band-gap energy upon doping from 2.56 to 2.38 eV. PL analysis was used to observe the electron–hole recombination rate. Moreover, the electronic and optical properties of Ba-doped CdS were further explored using density functional theory. Pristine and Ba-doped QDs exhibit sufficient catalytic activity (CA) against the MB dye in all media as 62.59, 70.15, and 72.74% in neutral, basic, and acidic solutions, respectively.
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spelling pubmed-97733482022-12-23 Facile Synthesis of Barium-Doped Cadmium Sulfide Quantum Dots for the Treatment of Polluted Water: Experimental and Computational Investigations Ur Rehman, Ata Ikram, Muhammad Haider, Ali Raza, Muhammad Asif Shujah, Tahira Naz, Misbah Ul-Hamid, Anwar Shahzadi, Iram Goumri-Said, Souraya Kanoun, Mohammed Benali Nabgan, Walid ACS Omega [Image: see text] In this study, cadmium sulfide (CdS) quantum dots (QDs) and barium (Ba) (3 and 6 wt %)-doped CdS QDs were synthesized via a hydrothermal technique. The basic purpose of this work is to degrade methylene blue (MB) dye and evaluate density functional theory (DFT). The synthesized samples were characterized through X-ray powder diffraction (XRD), selected area electron diffraction (SAED), Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), high-resolution transmission electron microscopy (HR-TEM), UV–vis spectrophotometer, PL, and density functional theory (DFT). The XRD (structural analysis) confirmed that the hexagonal crystal structure and crystallinity increased upon doping. Selected area electron diffraction (SAED) analysis confirmed the polycrystalline nature of the prepared QDs. The functional groups have been investigated using FTIR analysis. The surface and structural morphologies of the synthesized specimen have been investigated by applying TEM and FE-SEM, and it was found to exhibit the topology of QDs. In addition, optical characteristics have been investigated via UV–vis absorption spectroscopy, which exhibited a bathochromic shift (red shift) as a consequence of the reduction of the band-gap energy upon doping from 2.56 to 2.38 eV. PL analysis was used to observe the electron–hole recombination rate. Moreover, the electronic and optical properties of Ba-doped CdS were further explored using density functional theory. Pristine and Ba-doped QDs exhibit sufficient catalytic activity (CA) against the MB dye in all media as 62.59, 70.15, and 72.74% in neutral, basic, and acidic solutions, respectively. American Chemical Society 2022-12-09 /pmc/articles/PMC9773348/ /pubmed/36570280 http://dx.doi.org/10.1021/acsomega.2c04862 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Ur Rehman, Ata
Ikram, Muhammad
Haider, Ali
Raza, Muhammad Asif
Shujah, Tahira
Naz, Misbah
Ul-Hamid, Anwar
Shahzadi, Iram
Goumri-Said, Souraya
Kanoun, Mohammed Benali
Nabgan, Walid
Facile Synthesis of Barium-Doped Cadmium Sulfide Quantum Dots for the Treatment of Polluted Water: Experimental and Computational Investigations
title Facile Synthesis of Barium-Doped Cadmium Sulfide Quantum Dots for the Treatment of Polluted Water: Experimental and Computational Investigations
title_full Facile Synthesis of Barium-Doped Cadmium Sulfide Quantum Dots for the Treatment of Polluted Water: Experimental and Computational Investigations
title_fullStr Facile Synthesis of Barium-Doped Cadmium Sulfide Quantum Dots for the Treatment of Polluted Water: Experimental and Computational Investigations
title_full_unstemmed Facile Synthesis of Barium-Doped Cadmium Sulfide Quantum Dots for the Treatment of Polluted Water: Experimental and Computational Investigations
title_short Facile Synthesis of Barium-Doped Cadmium Sulfide Quantum Dots for the Treatment of Polluted Water: Experimental and Computational Investigations
title_sort facile synthesis of barium-doped cadmium sulfide quantum dots for the treatment of polluted water: experimental and computational investigations
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9773348/
https://www.ncbi.nlm.nih.gov/pubmed/36570280
http://dx.doi.org/10.1021/acsomega.2c04862
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