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

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    Inhibiting the shuttle effect in sodium-sulfur batteries using Mo2CT2(T = S, O) MXenes: A DFT investigation
    (2026-03-30)
    Udomkijmongkol, Anan
    ;
    Ruttanapunt, Piyaphat
    ;
    Thasitha, Sirinee
    ;
    Ounrit, Iyarat
    ;
    Khammuang, Satchakorn
    The rising demand for electrification has highlighted sodium–sulfur (Na–S) batteries as a promising energy-storage technology due to their high theoretical capacity, abundant materials, and low cost. However, their performance is limited by polysulfide dissolution, or the shuttle effect, which slows redox kinetics and accelerates capacity fading. This study employs the DFT method to investigate Mo<inf>2</inf>CT<inf>2</inf> (T = S, O) MXenes in 1T and 2H phases as potential anchoring materials for sulfur cathodes. All Mo<inf>2</inf>CT<inf>2</inf> structures effectively adsorb sodium polysulfides (Na<inf>2</inf>S<inf>n</inf>), demonstrating higher adsorption strength than commercial electrolytes and effectively suppressing the shuttle effect. Structural phase notably affects Na<inf>2</inf>S<inf>n</inf> adsorption on Mo<inf>2</inf>CS<inf>2</inf>, while its influence is minor for Mo<inf>2</inf>CO<inf>2</inf>. Higher Na<inf>2</inf>S<inf>n</inf>-Mo<inf>2</inf>CO<inf>2</inf> interaction arises from greater charge transfer from Na to O atom driven by higher electronegativity difference. Among the candidates, 2H-Mo<inf>2</inf>CS<inf>2</inf> and 1T-Mo<inf>2</inf>CO<inf>2</inf> exhibit higher binding energies than its counterpart and maintain metallic conductivity after Na<inf>2</inf>S<inf>n</inf> adsorption, benefiting electron transport. Gibbs free energy calculations indicate more favorable sulfur reduction pathways on Mo<inf>2</inf>CT<inf>2</inf> surfaces, along with reduced energy barriers for Na<inf>2</inf>S oxidation. Overall, Mo<inf>2</inf>CT<inf>2</inf> MXenes exhibit strong anchoring capability and catalytic activity, making them promising materials for mitigating the shuttle effect and enhancing electrochemical performance in Na–S batteries.
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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.