Carbon and boron nitride quantum dots as optical sensor probes for selective detection of toxic metals in drinking water: a quantum chemical prediction through structure- and morphology-dependent electronic and optical properties.
| Autor: | Sarath Kumar CB; Novel, Advanced, and Applied Materials (NAAM) Laboratory, Department of Physics and Nanotechnology, SRM Institute of Science and Technology Kattankulathur 603203 Tamil Nadu India suryaj@srmist.edu.in., Reji RP; Novel, Advanced, and Applied Materials (NAAM) Laboratory, Department of Physics and Nanotechnology, SRM Institute of Science and Technology Kattankulathur 603203 Tamil Nadu India suryaj@srmist.edu.in., Sivalingam Y; Laboratory of Sensors, Energy and Electronic Devices (Lab SEED), Department of Physics and Nanotechnology, SRM Institute of Science and Technology Kattankulathur 603203 Tamil Nadu India.; Computer, Electrical and Mathematical Sciences and Engineering Division (CEMSE), King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Kingdom of Saudi Arabia., Kawazoe Y; New Industry Creation Hatchery Center, Tohoku University Aoba-ku, Miyagi Sendai 980-8579 Japan.; Department of Physics and Nanotechnology, SRM Institute of Science and Technology Kattankulathur 603203 Tamil Nadu India., Surya VJ; Novel, Advanced, and Applied Materials (NAAM) Laboratory, Department of Physics and Nanotechnology, SRM Institute of Science and Technology Kattankulathur 603203 Tamil Nadu India suryaj@srmist.edu.in.; New Industry Creation Hatchery Center, Tohoku University Aoba-ku, Miyagi Sendai 980-8579 Japan. |
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| Jazyk: | angličtina |
| Zdroj: | RSC advances [RSC Adv] 2024 Sep 04; Vol. 14 (38), pp. 28182-28200. Date of Electronic Publication: 2024 Sep 04 (Print Publication: 2024). |
| DOI: | 10.1039/d4ra04843a |
| Abstrakt: | Toxic metals present in drinking water pose a serious threat to the environment and human beings when present in abundance. In this work, we investigated the sensing ability of quantum dots (pristine CQDs, boron/nitrogen/sulphur (B/N/S)-doped CQDs, and BNQDs) of various sizes and morphologies (rectangular, circular, and triangular) towards toxic metals such as arsenic (As), cobalt (Co), nickel (Ni), copper (Cu), and lead (Pb) using quantum chemical density functional theory calculations in both gas and water phases. We probed the structural, electronic, and optical properties of the QDs. All the modelled QDs are energetically stable. Frontier molecular orbital analysis predicted that BNQDs are more chemically stable than all other CQDs. UV-vis absorption and Raman spectra analyses helped to understand the optical properties of all the QDs. Further, adsorption studies revealed that triangular pristine CQDs and sulphur-doped CQDs show higher adsorption affinity towards the toxic metals. The magnitude of adsorption energies follows the trend Ni > Pb > As > Cu > Co in most of the QDs. Several pristine and doped CQDs exhibited chemisorption towards the toxic metals, and hence, they can be used as adsorbents. However, a majority of BNQDs showed physisorption towards the metals, and therefore, they can be used as efficient optical sensors compared to CQDs. Further, the sensing ability of the QDs was explored through optical phenomena such as changes in UV-vis absorption spectra and fluorescence after metal adsorption. When compared to pristine CQDs and B/N/S-doped CQDs, metal complexation caused significant changes in the UV-vis absorbance peak intensities in BNQDs along with peak shifts. Moreover, metal interaction with the QDs increased their fluorescence lifetime with the highest values observed in Co-adsorbed triangular H Competing Interests: The authors declare no competing financial interest. (This journal is © The Royal Society of Chemistry.) |
| Databáze: | MEDLINE |
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