Kotmool, Komsilp

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Kotmool, Komsilp
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Kotmool, K.
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komsilp.ko@kmitl.ac.th

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    A magnetic nanosensor for flammable VOCs detection: unveiling Mn2SO2 monolayer performance through ab initio modelling
    (2026-06-30)
    Oo, Ghaim Man
    ;
    Khammuang, Satchakorn
    ;
    Udomkijmongkol, Anan
    ;
    Thasitha, Sirinee
    ;
    Ounrit, Iyarat
    Effective victim detection during fire disasters requires reliable identification of flammable VOCs under high-temperature conditions. Magnetic VOC sensors based on two-dimensional nanomaterials offer a promising solution. In this work, a Mn<inf>2</inf>SO<inf>2</inf> monolayer is investigated as a magnetic VOC sensor for eleven fire-related VOCs using density functional theory (DFT). Mn<inf>2</inf>SO<inf>2</inf> exhibits intrinsic spin polarization and ferromagnetism that support magnetic sensing. Adsorption results show strong chemisorption for Benzaldehyde, Butanol, Heptane, Hexanal, Methylamine, Dimethyl disulfide, Dimethyl trisulfide, Pyridine, and Toluene, with adsorption energies from −1.53 to −0.46 eV, whereas Butanone (−0.34 eV) and Octane (−0.12 eV) show weak physisorption. Charge transfer, electron density difference, and ELF analyses reveal predominantly ionic interactions, with Mn<inf>2</inf>SO<inf>2</inf> acting as an electron acceptor. Sensor responsiveness assessed via work-function modulation and magnetic-moment variation indicates high sensitivity, particularly for Pyridine (42.81%), Dimethyl disulfide (33.07%), Butanol (15.57%), and Toluene (15.84%). Ab initio molecular dynamics at 400 K confirm thermal stability and structural integrity on the picosecond timescale. Pyridine and Dimethyl disulfide emerge as the most promising detection targets due to high sensitivity and fast recovery times. These results highlight Mn<inf>2</inf>SO<inf>2</inf> as a promising candidate for the future generation of magnetic VOC sensors in fire-disaster victim detection.
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    First-principles study insights into Janus MoWC-based MXenes for enhanced H2S and NH3 sensing applications
    (2025-08-01)
    Khammuang, Satchakorn
    ;
    Udomkijmongkol, Anan
    ;
    Thasitha, Sirinee
    ;
    Hussain, Tanveer
    ;
    Kotmool, Komsilp
    Gas sensors are vital for environmental monitoring, industrial safety, and public health, enabling the detection of hazardous gases like H<inf>2</inf>S and NH<inf>3</inf>, even at low concentrations. This study uses first-principles calculations to investigate the gas-sensing properties of H<inf>2</inf>S and NH<inf>3</inf> gases on MoWC and MoWCO<inf>2</inf>, revealing key insights into their interaction mechanisms and potential for sensor applications. MoWC demonstrates stronger interactions with the gases compared to MoWCO<inf>2</inf>, as indicated by higher adsorption energy values. Charge transfer and electron density analysis suggest that the adsorption is primarily driven by charge exchange. The findings indicate that MoWC exhibits a highly sensitivity, undergoing significant work function changes when gas is adsorbed. However, AIMD results indicate that at 500 K, hydrogen atoms from gases attract to the surface and form terminal groups, making it unsuitable as a toxic gas sensor under these conditions. In contrast, MoWCO<inf>2</inf> exhibits too fast reversibility with an extremely short recovery time. In addition, we demonstrate that the sensing performance is enhanced by introducing O-vacancies in MoWCO<inf>2</inf>. The MoWCO<inf>2-vac</inf> shows increased adsorption energy for H<inf>2</inf>S and offers appropriate recovery times of 0.330 s with a sensitivity of 7.547 %, making it a suitable candidate for efficient room-temperature sensors. These findings pave the way to improve the potential of Janus MoWC-based MXenes for advanced H<inf>2</inf>S and NH<inf>3</inf> sensing applications.
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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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    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.