Kotmool, Komsilp

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Kotmool, Komsilp
Alternative Name
Kotmool, K.
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Email
komsilp.ko@kmitl.ac.th

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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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    Single atom dispersed tungsten disulfide (WS2) based nanosensors for VOCs detection related to decomposed humans in disaster events
    (2024-05-01)
    Ueland, Maiken
    ;
    Bae, Hyeonhu
    ;
    Udomkijmongkol, Anan
    ;
    Kotmool, Komsilp
    ;
    Gulati, Vandana
    Locating and recovering the victims as a result of disaster events is extremely challenging due to vast search areas, hazardous nature of destroyed infrastructure, and large number of potential victims. An effective avenue for the victim's detection is through the sensing of human-specific volatile organic compounds (VOCs) emitted both in life and in death. Motivated by this, we employed first principles density functional theory (DFT) calculations to study the sensing properties of pristine, vacancy-induced and single atom dispersed tungsten disulfide (WS<inf>2</inf>) monolayers towards 11 specific VOCs associated with decomposing humans. We found that pristine, and vacancy-induced WS<inf>2</inf> weakly adsorbed the selected VOCs with adsorption energies (E<inf>ads</inf>) between −0.26 to −0.76 eV. However, the incorporation of selected single atoms of Co, Fe, Nb, and Ni in WS<inf>2</inf> improved the sensing properties tremendously. In particular, Nb-WS<inf>2</inf> adsorbed the incident VOCs with E<inf>ads</inf> values of −1.89, −209, −1.43, −0.94, −2.08, −1.57, −1.44, −1.47, −1.70, −1.03, and −2.14 eV for 2-Butanone, benzaldehyde, butanol, heptane, hexanal, methylamine, dimethyl disulfide, dimethyl trisulfide, pyridine, octane, and toluene, respectively, which are ideal for efficient sensing mechanism. Appropriate adsorptions were coupled with the measurable changes in the electronic properties (band gaps) of Nb-WS<inf>2</inf>, which is essential for proficient sensing. Charge transfer analysis, electro localization functions, electrostatic potentials, and work function calculations further authenticated the sensing propensities of single atom dispersed WS<inf>2</inf>. Finally, Langmuir adsorption model was employed to explore the sensing at diverse pressure and temperature settings. We believe that these results will help for the development of highly efficient nanosensors for the detection of VOCs related to decomposed humans in mass disaster events. This will increase the detection ability and the chance of locating these victims.
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    Smart Sensing Characteristics of Tungsten Diselenide (WSe2) Monolayers toward Depression-Related Volatile Organic Compounds
    (2025-03-21)
    Panigrahi, Puspamitra
    ;
    Kotmool, Komsilp
    ;
    Khammuang, Satchakorn
    ;
    Bae, Hyeonhu
    ;
    Gulati, Vandana
    In this study, we designed efficient nanobiosensors based on two-dimensional tungsten diselenide (WSe<inf>2</inf>) monolayers to detect specific volatile organic compounds (VOCs) related to depression, such as butyric acid, furan, N-butylamine, and trimethylamine. First-principles calculations based on density functional theory revealed weak adsorption energies (E<inf>ads</inf>) on pristine (WSe<inf>2</inf>) and single Se-vacancy-induced (V<inf>Se</inf>-WSe<inf>2</inf>) monolayers. However, doping single atoms of Co, Fe, and Ni in WSe<inf>2</inf> at small concentrations of 1.33% not only improved the E<inf>ads</inf> values but also altered the electronic structures, which are essential for efficient sensing applications. Among the doped systems, Fe@WSe<inf>2</inf> showed tremendous improvement in its adsorption mechanism. Bader charge analysis, electrostatic potential, and work function calculations further validated the VOC sensing capabilities of the single-atom-dispersed WSe<inf>2</inf> monolayers. Additionally, the detection of VOCs under varying temperature and pressure conditions was investigated by using statistical thermodynamic analysis based on the Langmuir adsorption model.