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 39

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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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Nature of electronic topological transition and superconductivity in bismuth under high pressure from ab initio random structure searching
(2021-12-01)
Chaimayo, Wanaruk
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Tsuppayakorn-aek, Prutthipong
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Pluengphon, Prayoonsak
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Kotmool, Komsilp
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Pakornchote, Teerachote
We have predicted the hexagonal close-packed (hcp) structure of bismuth (Bi) using ab initio random structure searching (AIRSS) at extreme conditions. The calculation, which included spin–orbit coupling, shows that the hcp structure is thermodynamically and dynamically stable at high pressure. The electronic band structure calculations suggest the downshifting of the flat band through compression due to Lifshitz transitions. The Fermi surface shape of hcp Bi produces the metallicity in this material. The electron localization function reveals a weak bonding of Bi. The solutions of electronic topological transition and a soft-mode of phonon dispersion provide the possibility for prediction and reduction of the superconducting transition temperature.
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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
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Bae, Hyeonhu
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Lee, Seunghan
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Park, Jusang
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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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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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Hydrogen-induced phase stability and phonon mediated-superconductivity in two-dimensional van der Waals Ti2C MXene monolayer
(2022-12-09)
Tsuppayakorn-Aek, P.
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Bovornratanaraks, T.
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Ahuja, R.
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Luo, W.
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Kotmool, K.
Herein, we report the phase stability of the hydrogenated Ti<inf>2</inf>C MXene monolayer using an evolutionary algorithm based on density functional theory. We predict the existence of hexagonal Ti<inf>2</inf>CH, Ti<inf>2</inf>CH<inf>2</inf>, and Ti<inf>2</inf>CH<inf>4</inf>. The dynamic and energetic stabilities of the predicted structures are verified through phonon dispersion and formation energy, respectively. The electron-phonon coupling is carefully investigated by employing isotropic Eliashberg theory. The T<inf>c</inf> values are 0.2 K, 2.3 K, and 9.0 K for Ti<inf>2</inf>CH, Ti<inf>2</inf>CH<inf>2</inf>, and Ti<inf>2</inf>CH<inf>4</inf>, respectively. The translation and libration adopted by stretch and bent vibrations contribute to the increasing T<inf>c</inf> of Ti<inf>2</inf>CH<inf>4</inf>. The high-frequency hydrogen modes contribute to the critical temperature increase. Briefly, this work not only highlights the effect of H-content on the increments of T<inf>c</inf> for Ti<inf>2</inf>CH<inf>x</inf>, but also demonstrates the first theoretical evidence of the existence of H-rich MXene in the example of Ti<inf>2</inf>CH<inf>4</inf>. Therefore, it potentially provides a guideline for developing hydrogenated 2D superconductive applications.
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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.

Kotmool, Komsilp

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