Kotmool, Komsilp

Preferred name

Kotmool, Komsilp

Alternative Name

Kotmool, K.

Main Affiliation

School of Science

komsilp.ko@kmitl.ac.th

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Metal anchoring-induced enhancement of Ψ-graphene gas sensors for CH4, CO, and CO2 monitoring
(2026-05-01)
Khammuang, Satchakorn
;
Wongphen, Kantaphong
;
Hussain, Tanveer
;
Kotmool, Komsilp
Metal-anchored Ψ-graphene (Ψ-G@M; M = Cu, Ag, Pd, and Pt) systems were systematically investigated using first-principles calculations to assess their structural stability, electronic properties, and gas-sensing performance toward CH<inf>4</inf>, CO, and CO<inf>2</inf>. Structural analysis indicates that all metal atoms can be stably anchored on the Ψ-graphene surface, with stability following the order Pt > Pd > Cu > Ag based on formation energies and adsorption distances. Electronic structure analyses, including partial density of states (PDOS), electron density difference (EDD), Bader charge, and electron localization function (ELF), reveal stronger orbital hybridization between Pd and Pt with the C-2p states of Ψ-graphene, suggesting partially covalent interactions, whereas Cu and Ag exhibit weaker hybridization and more localized electronic distributions. All metal-anchored systems preserve the intrinsic non-magnetic character of Ψ-graphene. Gas adsorption results demonstrate that CH<inf>4</inf> adsorption on Ψ-G@Cu, Ψ-G@Pd, and Ψ-G@Pt, CO adsorption on Ψ-G@Ag, and CO<inf>2</inf> adsorption on Ψ-G@Cu, Ψ-G@Pd, and Ψ-G@Pt fall within the optimal adsorption energy range (-0.50 to -1.20 eV), providing a suitable balance between adsorption strength and reversible desorption for sensing applications. In contrast, the exceptionally strong adsorption of CO on Ψ-G@Cu, Ψ-G@Pd, and Ψ-G@Pt suggests that these systems are more suitable for gas capture than for reversible sensing. Work function modulation and sensitivity analyses reveal that CH<inf>4</inf> adsorption on Ψ-G@Cu and CO<inf>2</inf> adsorption on Ψ-G@Cu, Ψ-G@Pd, and Ψ-G@Pt exhibit sensitivity values exceeding 10%, indicating significant electronic responses upon gas adsorption. Recovery time calculations further demonstrate rapid desorption of CH<inf>4</inf> on Ψ-G@Cu and Ψ-G@Pd, and of CO<inf>2</inf> on Ψ-G@Cu and Ψ-G@Pd, at 300 K, suggesting excellent reversibility and fast sensing capability. Ab initio molecular dynamics simulations confirm that the sensing systems, CH<inf>4</inf>-Ψ-G@Cu and CO<inf>2</inf>-Ψ-G@Pd, remain structurally stable at both 300 K and 500 K, demonstrating strong thermal stability under operating and regeneration conditions. These findings highlight that Cu- and Pd-anchored Ψ-graphene are promising candidates for high-performance CH<inf>4</inf> and CO<inf>2</inf> gas sensing with high sensitivity, rapid recovery, and robust thermal stability.
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Modulating WS2 surface reactivity via Nb decoration: A DFT study of gas interaction, sensing, and storage potential
(2026-01-15)
Wongphen, Kantaphong
;
Ruttanapunt, Piyaphat
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Khammuang, Satchakorn
;
Hussain, Tanveer
;
Kotmool, Komsilp
In this study, we employ first-principles density functional theory (DFT) to investigate the electronic, magnetic, and thermodynamic properties of niobium-decorated tungsten disulfide (Nb@WS<inf>2</inf>), a potential material for gas capture and sensing. The adsorption behavior of CO, HCHO, NO, and NO<inf>2</inf> was systematically investigated. Adsorption energies (E<inf>ads</inf>) range from −1.481 eV (CO) to −3.290 eV (NO<inf>2</inf>), with NO<inf>2</inf> exhibiting the strongest interaction due to the high difference in electronegativity between interacting N and Nb atoms. Partial density of states (PDOS), Bader charge analysis, electron density difference (EDD), and electron localization function (ELF) collectively reveal significant charge transfer from Nb@WS<inf>2</inf> to gas molecules, confirming the chemisorption nature of the interactions and the emergence of distinct electronic and magnetic signatures. Work function analysis showed notable increases upon gas adsorption, correlating with sensitivity enhancements of up to 18.24 % for NO. However, the elevated E<inf>ads</inf> values observed in these systems, leading to their enormous recovery times, pose specific challenges for their practical use as reusable gas sensors. Moreover, ab initio molecular dynamics (AIMD) simulations at 500 K confirm the thermal stability of gas-adsorbed configurations, reinforcing the viability of Nb@WS<inf>2</inf> for high-temperature sensing or capturing applications.
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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
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Khammuang, Satchakorn
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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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Ab initio investigation of NO capture by Fe/Co/Ni‑doped biphenylene monolayers
(2026-02-15)
Wongphen, Kantaphong
;
Khammuang, Satchakorn
;
Hussain, Tanveer
;
Kotmool, Komsilp
We employ first-principles density functional theory (DFT) calculations to explore the potential of Fe-, Co–, and Ni-doped biphenylene (BP) monolayers as efficient materials for nitric oxide (NO) gas detection and capture. Our results reveal strong chemisorption of NO gas, with adsorption energies of −2.820, −2.016, and −2.504 eV, respectively. Spin-polarized partial density of states (PDOS) analysis indicates notable magnetic modulation upon NO adsorption, particularly the quenching of spin in Fe-doped BP and induced asymmetric spin polarization in Co– and Ni-doped systems. Charge transfer analysis, as determined by Bader charge, electron density difference (EDD), and electron localization function (ELF), confirms significant electron donation from the doped surfaces to the NO molecule, correlating with an enhanced adsorption strength. Metal doping significantly reduces the work function (ϕ) value of the BP monolayer, while subsequent NO adsorption slightly increases due to electron transfer from the metal dopants to the NO gas. Moreover, ab initio molecular dynamics (AIMD) simulations at 300 K demonstrate the thermal stability of the NO-adsorbed configurations, reinforcing the feasibility of these systems under ambient temperature. Collectively, our findings highlight the strong interaction between NO gas and metal-doped BP monolayers (M@BP), underscoring their promise for advanced NO gas storage and sensing technologies.

Kotmool, Komsilp

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