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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.
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    First principles calculations on crystal and electronic structure of Co2P4O12
    (2014-09-02)
    Rerksompus, Pathompong
    ;
    Sarasamak, Kanoknan
    ;
    Boonchom, Banjong
    ;
    Thanomngam, Pitiporn
    Crystal and electronic structure of violet-pink Co<inf>2</inf>P <inf>4</inf>O<inf>12</inf> have been investigated using first principles calculations based on density functional theory. Its theoretical X-ray diffraction and X-ray absorption fine structure spectra were calculated and compared with their experimental spectra to verify its monophasic. The calculated spectra are in good agreement with the experimental data giving parameters of a = 11.993 Å, b = 8.328 Å, c = 10.150 Å and β = 118.51°. Our calculations on band structure and density of states of Co<inf>2</inf>P<inf>4</inf>O<inf>12</inf> showed that its major electronic transition is associated with internal Co-3d. The calculations indicated that Co<inf>2</inf>P<inf>4</inf>O<inf>12</inf> is a half metal ferromagnetic material which disagreed with the experimental knowledge. © 2014 Taylor & Francis Group, LLC.