KMITL

Permanent URI for this communityhttps://dspace.kmitl.ac.th/handle/123456789/1

Browse

Settings

Author: search.filters.author.Hussain, TanveerSubject: search.filters.subject.Gas sensor

Search Results

Now showing 1 - 1 of 1
  • Loading...
    Thumbnail Image
    Some of the metrics are blocked by your 
    consent settings
    Item type:Publication,
    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.