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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
    ;
    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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    Adsorption kinetics of NO2 on single-walled carbon nanotube thin-film sensor
    (2008-10-01)
    Wongwiriyapan, Winadda
    ;
    Inoue, Satoshi
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    Honda, Shin ichi
    ;
    Katayama, Mitsuhiro
    The adsorption kinetics of NO<inf>2</inf> on a single-walled carbon nanotube (SWNT) thin-film sensor was investigated. To avoid the influence of ambient air, the adsorption property of SWNTs was explored under high vacuum. By virtue of the suppression of the influence of residual gases and the cleanness of the SWNT surface in vacuum, the SWNTs exhibited high sensitivity with a detection limit of lower than 1 ppb. On the basis of the Langmuir adsorption isotherm, the sticking probability and adsorption energy of NO<inf>2</inf> molecules on SWNTs were experimentally estimated. © 2008 The Japan Society of Applied Physics.
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