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Author: search.filters.author.Hussain, TanveerSubject: search.filters.subject.adsorption

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    WS2Nanosheet-Based Sensors for Efficient Detection and Removal of Potentially Toxic Elements: A DFT Investigation
    (2025-08-08)
    Panigrahi, Puspamitra
    ;
    PS, Anuroop
    ;
    Pal, Yash
    ;
    Sharma, Munish
    ;
    Bae, Hyeonhu
    This study presents a computational approach for designing nanosensors based on two-dimensional tungsten disulfide (WS<inf>2</inf>) monolayers for detecting potentially toxic elements (PTEs), including silver (Ag), arsenic (As), chromium (Cr), cadmium (Cd), mercury (Hg), and lead (Pb). Using first-principles density functional theory (DFT) calculations, the sensing performance of WS<inf>2</inf>-based materials was assessed in both atmospheric and aqueous conditions. To enhance the inherently weak adsorption and limited electronic interaction of pristine WS<inf>2</inf>with PTEs, its carrier concentration was modulated by introducing sulfur vacancies (WS<inf>2</inf>–S<inf>v</inf>) and doping with low concentrations (1.33%) of carbon (WS<inf>2</inf>–C), phosphorus (WS<inf>2</inf>–P), oxygen (WS<inf>2</inf>–O), and silicon (WS<inf>2</inf>–Si). These modifications significantly improved the material’s sensitivity and selectivity toward the targeted PTEs. Beyond atmospheric detection, the doped WS<inf>2</inf>sensor systems demonstrated strong potential for application in aqueous environments, indicating their suitability for water purification. The sensing capabilities of WS<inf>2</inf>were further substantiated by measurable alterations in electronic and charge transfer characteristics, as revealed through analyses of the density of states, work function, electrostatic potential profiles, and Bader charge analysis. To enable quantitative detection of PTEs under varying pressure, temperature, and surface coverage conditions, a statistical thermodynamics framework based on the Langmuir adsorption model was applied. Additionally, selective detection of PTEs was evaluated using nonequilibrium Green’s Functions (NEGF) formalism. Collectively, these findings highlight WS<inf>2</inf>-based nanosensors as a promising platform for the sensitive and selective adsorption and detection of toxic elements in diverse environmental settings.
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    Density Functional Theory Studies of MXene-Based Nanosensors for Detecting Volatile Organic Compounds in Meat Spoilage Assessment
    (2023-10-13)
    Vovusha, Hakkim
    ;
    Bae, Hyeonhu
    ;
    Lee, Seunghan
    ;
    Park, Jusang
    ;
    Raza, Ali
    Emission of selected volatile organic compounds (VOCs), such as methylamine (MA), dimethylamine (DMA), and trimethylamine (TMA), is associated with certain microbial reactions, causing intrinsic decomposition and spoilage of meat and fish. Efficient detection of MA, DMA, and TMA is vital for meat and fish spoilage assessment. Here, density functional theory (DFT) calculations are used to study the sensing properties of selected MXene monolayers (M<inf>2</inf>CT<inf>x</inf>; M = Ti, Nb, V; T<inf>x</inf> = O, OH, F) toward MA, DMA, and TMA. We found that the binding energies of MA (−0.29 to −1.08 eV), DMA (−0.39 to −1.15 eV), and TMA (−0.28 to −1.19 eV) on M<inf>2</inf>CT<inf>x</inf> are ideal for reversible sensing. Appropriate binding of these VOCs is associated with measurable changes in the electronic properties of M<inf>2</inf>CT<inf>x</inf>, which is essential for a highly efficient sensing mechanism. Further, we used the Langmuir adsorption model to explore the sensing characteristics of M<inf>2</inf>CT<inf>x</inf> monolayers in varied temperature and pressure environments. Among the studied systems, Nb<inf>2</inf>C(OH)<inf>2</inf> exhibits excellent sensing capabilities toward DMA and TMA at concentrations below parts per million (ppm), whereas Nb<inf>2</inf>CF<inf>2</inf> exhibits selective adsorption of MA at concentrations below ppm. We strongly believe that our findings will pave the way for the development of highly sensitive nanosensors for monitoring the spoilage of meat and fish products.