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    Mechanistic understanding of transition-metal-decorated biphenylene for highly selective NO2 and NH3 detection
    (2026-06-15)
    Wongphen, Kantaphong
    ;
    Khammuang, Satchakorn
    ;
    Oo, Ghaim Man
    ;
    Hussain, Tanveer
    ;
    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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    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.
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    Ultrahigh hydrogen storage using metal-decorated defected biphenylene
    (2023-08-30)
    Kaewmaraya, T.
    ;
    Thatsami, N.
    ;
    Tangpakonsab, P.
    ;
    Kinkla, R.
    ;
    Kotmool, K.
    Hydrogen (H<inf>2</inf>) energy has emerged as a principal contender for renewable green energy applications because of the ultra-high energy density and natural abundance. The implementation of this prospective technology necessitates the ultra-high capacity of H<inf>2</inf> storage mediums. This work reports the exceptional H<inf>2</inf> storage capacities of two-dimensional (2D) carbon allotrope biphenylene (BPL) functionalized by Li, Na, K, and Ca. The combined theoretical approaches including the density functional theory (DFT), ab-initio molecular dynamics (AIMD), maximally localized Wannier functions (MLWFs), and thermodynamic analysis were employed to elucidate the storage efficiencies at operationally practical conditions. The findings reveal that pristine BPL decorated by the selected metals are all inefficient for H<inf>2</inf> storage because of the sensitive crystal instability caused by the energetic aggregation of the metallic dopants. On the other hand, point-defected BPL resolves this issue because it adequately magnifies the binding energies with all the decorated metals via the highly ionic bonds. Crucially, these binding energies exceed the cohesive counterparts of the parental metal bulks, consequently stabilizing the crystal integrity. Intriguingly, the Li- and Na-decorated divacancy BPL retain the ultimate H<inf>2</inf> storage capacities of 6.76 wt% and 6.66 wt% at the practical temperature and pressure, respectively, surpassing the goal value of 5.50 wt% to be achieved by 2025. Hence, metal-functionalized BPL are conclusively the promising carbon materials for the H<inf>2</inf> storage functionality.