ArticleRSC advances2024
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.
Article in RSC advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Highly Luminescent Nitrogen Doped Carbon Quantum Dots for Mercury Ion Sensing with Antibacterial Activity.Journal of fluorescence · 2025Article
- Metal Dimers-Doped h-BN Structures as Novel Toxic Gases Sensors With Enhanced Sensitivity Properties: An ADFT Study.Journal of computational chemistry · 2025Article
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5 authors.
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Abstract
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
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