Kotmool, Komsilp

Preferred name

Kotmool, Komsilp

Alternative Name

Kotmool, K.

Main Affiliation

School of Science

komsilp.ko@kmitl.ac.th

Now showing 1 - 10 of 27

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Mechanistic understanding of transition-metal-decorated biphenylene for highly selective NO2 and NH3 detection
(2026-06-15)
Wongphen, Kantaphong
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Khammuang, Satchakorn
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Oo, Ghaim Man
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Hussain, Tanveer
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Kotmool, Komsilp
Here, we employ density functional theory (DFT) in combination with ab initio molecular dynamics (AIMD) simulations to examine the sensing performance of biphenylene doped with selected transition-metal dopants (M@BP), specifically Fe, Co, and Ni, on NO<inf>2</inf> and NH<inf>3</inf>. The results indicate that NO<inf>2</inf> exhibits stronger interaction than NH<inf>3</inf>, with adsorption energies ( E<inf>ads</inf> ) exceeding -3.0 eV. In contrast, the E<inf>ads</inf> values for NH<inf>3</inf> are around -1.30 eV. Bader charge and electron density difference (EDD) analyses reveal that charge is transferred from the M@BP monolayers to NO<inf>2</inf>. In contrast, the charge transfer occurs in the opposite direction for NH<inf>3</inf>, indicating distinct chemical adsorption mechanisms. Additionally, the electron localization function (ELF) results indicate partial ionic bonding and localized charge sharing between the metal sites of M@BP and the gas molecules. Variations in the work function, alongside calculated sensitivity (S) values, demonstrate that M@BP is exceptionally responsive to NH<inf>3</inf>, with S values of 13.4 %, 8.7 %, and 13.7 % for Fe@BP, Co@BP, and Ni@BP, respectively. These materials exhibit strong potential as reusable gas sensors capable of operating at temperatures above 500 K while maintaining practical recovery times. Moreover, AIMD simulations confirm the thermal stability of Co@BP and Ni@BP, whereas Fe@BP exhibits instability at 600 K. These findings suggest that M@BP possess a strong affinity for NH<inf>3</inf>, tunable electronic properties, and excellent thermal stability, making them promising candidates for selective, reusable high-temperature gas-sensor applications.
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WS2Nanosheet-Based Sensors for Efficient Detection and Removal of Potentially Toxic Elements: A DFT Investigation
(2025-08-08)
Panigrahi, Puspamitra
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PS, Anuroop
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Pal, Yash
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Sharma, Munish
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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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Metal anchoring-induced enhancement of Ψ-graphene gas sensors for CH4, CO, and CO2 monitoring
(2026-05-01)
Khammuang, Satchakorn
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Wongphen, Kantaphong
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Hussain, Tanveer
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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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Analysis of Indoor PM2.5 Contaminants Based on Outdoor Wind Velocity Through Different Infiltration Types
(2025-01-01)
Oo, Ghaim Man
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Kotmool, Komsilp
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Mongkolwongrojn, Mongkol
Nowadays, indoor PM2.5 concentrations have become a significant factor affecting indoor air quality (IAQ) and a major public concern, particularly with the rise of haze in Thailand and globally, as PM2.5 can penetrate human lungs. This research analyzes the dispersion of PM2.5 from outdoors to indoors using a fluid dynamics simulation framework that combines the Eulerian approach for continuous flow, the Lagrangian approach for particulate matter dispersion, and the RNG k-ε turbulent model for airflow. The study is aimed at protecting indoor environments from harmful exposure to PM2.5 from outdoor contaminants and improving IAQ. Primarily, three different infiltration types and shapes are studied to determine the minimum optimal positive room pressure, based on the impact of ambient wind velocity on indoor PM2.5 concentrations from outdoor pollutants. A minimum optimal pressure of 3.6 Pa and 27 air changes per hour (ACH) is sufficient to achieve a PM2.5-free indoor environment for all infiltration models. Furthermore, higher wind speeds can reduce indoor PM2.5 concentrations due to the increased momentum of particles. This research technique is implemented in the practical field study conducted within the laboratory room of the 55-Year Chalermprakiat Building. As a result, the investigated room, with an infiltration area of 0.06 m2 and a rate of 0.0036 m3/s, will be certified as a clean room by achieving an optimal minimum pressure of approximately 0.01 Pa. This research will help achieve cleaner and safer indoor environments for any building by leveraging the optimal minimum pressure of cleanroom technology, provided that the infiltration rate and ambient wind velocity are accurately determined.
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Exploring Hydrogen-Bearing Metallic Alloys: Phonon-Mediated Superconductivity in (Zr,Hf)H3 under High Pressure
(2025-01-09)
Tsuppayakorn-Aek, Prutthipong
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Sukmas, Wiwittawin
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Kotmool, Komsilp
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Luo, Wei
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Bovornratanaraks, Thiti
Advanced structural forecasting of alloy hydrides, particularly through cluster expansion combined with first-principles calculations, opens up new possibilities for discovering novel phases in transition metal alloy hydrides like (Zr,Hf)H<inf>3</inf>. Within this framework, significant findings have been made for compounds Zr<inf>7</inf>HfH<inf>24</inf>, Zr<inf>4</inf>Hf<inf>2</inf>H<inf>18</inf>, Zr<inf>2</inf>Hf<inf>2</inf>H<inf>12</inf>, and Zr<inf>2</inf>Hf<inf>4</inf>H<inf>18</inf>, which demonstrate thermodynamic stability at 100 GPa. All identified structures exhibit metallic properties, suggesting a promising pathway to superconductivity. In terms of superconducting properties, Zr<inf>7</inf>HfH<inf>24</inf>, Zr<inf>4</inf>Hf<inf>2</inf>H<inf>18</inf>, Zr<inf>2</inf>Hf<inf>2</inf>H<inf>12</inf>, and Zr<inf>2</inf>Hf<inf>4</inf>H<inf>18</inf> show critical temperatures (T<inf>c</inf>) of 15.9, 14.6, 8.2, and 12.8 K, respectively, at 100 GPa. Notably, Zr<inf>4</inf>Hf<inf>2</inf>H<inf>18</inf> achieves the highest T<inf>c</inf> within the (Zr,Hf)H<inf>3</inf> series, reaching approximately 17 K at 150 GPa. Our analysis of the superconducting state is based on H-rich criteria under specific conditions, revealing that hydrogen’s contribution to the partial density of states is lower than that of hafnium and zirconium. The investigation also finds that these structures lack H clathrate configurations or H<inf>2</inf>-like molecular units, suggesting they are unlikely to reach near-room-temperature T<inf>c</inf>. These results highlight how structural frameworks supported by H or H<inf>2</inf>-like molecules could potentially enhance superconductivity. Additionally, the alignment of the vibrational modes of the alloy with those observed in hafnium suggests that Hf-substituted Zr alloys support superconductivity and offer theoretical feasibility for achieving higher critical temperatures across a broader range of alloying combinations.
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Post-ball-milling-assisted solid-state synthesis of Bi4O4SeCl2: A low thermal conductivity material
(2025-02-01)
Theekhasuk, Nattharika
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Somdock, Nuttakrit
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Voraud, Athorn
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Ounrit, Iyarat
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Limsuwan, Pichet
This study investigates the synthesis of Bi<inf>4</inf>O<inf>4</inf>SeCl<inf>2</inf> through a cost-effective ball-milling-assisted solid-state reaction method. The as-grown samples predominantly consisted of the Bi<inf>12</inf>O<inf>15</inf>Cl<inf>6</inf> phase, with minor contributions from BiOCl and Bi<inf>4</inf>O<inf>4</inf>SeCl<inf>2</inf>. A systematic post-ball-milling process was applied to enhance the formation of the Bi<inf>4</inf>O<inf>4</inf>SeCl<inf>2</inf> phase. Prolonged milling time led to the progressive dominance of the Bi<inf>4</inf>O<inf>4</inf>SeCl<inf>2</inf> phase, resulting in significant improvements in electrical conductivity and reductions in thermal conductivity. After 30 min of milling, the carrier concentration increased notably from −2.23 × 1016 cm−3 (as-grown) to −1.01 × 1018 cm−3, while electrical conductivity rose from 0.14 S/cm (as-grown) to 2.26 S/cm. Simultaneously, thermal conductivity decreased from 0.65 W m−1 K−1 (as-grown) to 0.35 W m−1 K−1. These findings demonstrate that post-ball-milling is a scalable and economical method for synthesizing Bi<inf>4</inf>O<inf>4</inf>SeCl<inf>2</inf> with low thermal conductivity, highlighting its potential as a promising material for thermal barrier coatings and thermoelectric applications.
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First-Principles Study of Ti2NbC2T2 (T = F, O) MXene for Inhibiting Shuttle Effect in Na–S Batteries
(2026-07-23)
Udomkijmongkol, Anan
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Thasitha, Sirinee
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Wongphen, Kantaphong
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Khammuang, Satchakorn
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Scheicher, Ralph H.
Sodium–sulfur (Na–S) batteries offer great promise for large-scale energy storage due to their high theoretical energy density and cost-effectiveness; however, their practical performance is limited by the severe shuttle effect of soluble sodium polysulfides (Na<inf>2</inf>S<inf>n</inf>). In this work, we employ density functional theory (DFT) to investigate the structural and electronic properties of Ti<inf>2</inf>NbC<inf>2</inf>T<inf>2</inf> (T = F, O) MXenes, a recently synthesized and experimentally verified member of the MXene family. Adsorption energy calculations show that O termination significantly enhances the binding affinity toward Na<inf>2</inf>S<inf>n</inf> compared to F termination. Electronic structure analyses reveal strong hybridization between Na-s and S-p orbitals of polysulfides and the Ti<inf>2</inf>NbC<inf>2</inf>T<inf>2</inf> surface, with low-order Na<inf>2</inf>S<inf>n</inf> exhibiting notable S-p band shifts that increase metallicity upon adsorption. Charge density difference and Bader charge analyses confirm substantial electron transfer from Na<inf>2</inf>S<inf>n</inf> to Ti<inf>2</inf>NbC<inf>2</inf>T<inf>2</inf>, particularly for O-terminated surface, indicative of robust Na–S chemical bonding. Conversely, S<inf>8</inf> displays minimal charge redistribution, consistent with weak physisorption. These results highlight Ti<inf>2</inf>NbC<inf>2</inf>O<inf>2</inf> as an experimentally accessible and highly effective MXene host capable of strongly anchoring sodium polysulfides and suppressing their dissolution, thereby mitigating the shuttle effect in Na–S batteries. This study provides fundamental insights into MXene and polysulfide interfacial chemistry and offers a valuable design strategy for next-generation Na–S host cathode materials.
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Novel hard and unusual superconducting monoclinic phase of FeB2C2: An ab initio evolutionary study
(2024-06-14)
Kotmool, Komsilp
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Pinsook, Udomsilp
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Luo, Wei
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Ahuja, Rajeev
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Bovornratanaraks, Thiti
This study focuses on conducting an ab initio evolutionary investigation to search for stable polymorphs of iron diborocarbides with the formula FeB 2 C 2 . We also examined other forms of C contents, including FeB 3 C and FeBC 3 . Our findings reveal that the lowest energetic structure of FeB 2 C 2 is a semimetallic monoclinic phase with a space group (s.g.) of C2/m and a metastable metallic phase of FeB 2 C 2 is an orthorhombic structure with s.g. of Pmmm. In addition, structural and relative properties of FeB 3 C and FeBC 3 are performed and discussed to compare with FeB 2 C 2 . All predicted structures are dynamically and elastically stable, verified without negative phonon frequency and Born criteria, respectively. We also analyzed the energetic stability through calculated cohesive and formation energies, which showed that C2/m- FeB 2 C 2 is stable at low pressure. Interestingly, the C2/m and Pmmm phases of FeB 2 C 2 are hard materials with Vickers hardness ( H v ) of 22.40 and 27.52 GPa, respectively. Additionally, we examined the electron-phonon coupling of both FeB 2 C 2 phases. Unexpectedly, we found that the semimetallic C2/m- FeB 2 C 2 phase is a superconductor with a significant superconducting temperature ( T c ) exceeding 6 K. These findings provide some novel results for the Fe-B-C system and pave the way for investigating other metal borocarbides and related ternary compounds.
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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
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Ruttanapunt, Piyaphat
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Khammuang, Satchakorn
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Hussain, Tanveer
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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
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Thasitha, Sirinee
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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.

Kotmool, Komsilp

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