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Journal of Computational Electronics

Erschienen in:

23.11.2022

Ab-initio characterization of iron-embedded nitrogen-doped graphene as a toxic gas sensor

verfasst von: Uzma Nosheen, Abdul Jalil, Syed Zafar Ilyas, Sarfraz Ahmed, Ahsan Illahi, Muhammad Aftab Rafiq

Erschienen in: Journal of Computational Electronics | Ausgabe 1/2023

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Abstract

Special binding sites in graphene are beneficial for near-surface interaction. These binding sites, which are supplied by single-atom catalysts, change the electronic characteristics of graphene and its derivatives, greatly expanding its potential use as gas sensors. Iron–nitrogen–carbon is reflected as one of the most effective substitutes for platinum in oxygen reduction reactions. The selection for carbon-enclosed FeN₄ moieties, which serve as catalytically active centers, is among the top priorities. Current research focuses heavily on carbon-enclosed FeN₄ moieties from a gas sensing perspective. In the present work, transition metal atom iron supported on nitrogen-doped graphene (FeN/G) was analyzed by density functional theory. The effect of gas adsorption on the structural and electronic properties was investigated with adsorption energy, charge transfer, work function, and band structure. The results indicate the chemisorption nature of carbon monoxide (CO), nitrogen oxide (NO), and nitrogen dioxide (NO₂) with strong adsorption energies of − 1.641 eV, − 2.081 eV, and − 1.345 eV. They induced spin polarization when adsorbed on the graphene support, which drastically modulated the electronic characteristics of the substrate. While other gas molecules of carbon dioxide, hydrogen disulfide, and ammonia (CO₂, H₂S, and NH₃) with adsorption energies of − 0.154 eV, − 0.371 eV, and − 0.460 eV were physisorbed and served as electron donors, sulfur dioxide (SO₂) exhibited weak chemisorption at a value of − 0.620 eV. Nitrogen-containing gas molecules of NO, NO_2, and NH₃ showed band gap shortening with increasing conductivity as compared to bare iron embedded graphene supported structure. Based on the investigation, the structure has potential application for the detection of NO and NO₂ and other gases.

Vorheriger Artikel PtSe2 and black phosphorus employed for sensitivity improvement in the surface plasmon resonance sensor

Nächster Artikel Transverse dielectric and lateral channel band engineering of drain-side and source-side injection in Ge-based charge-trapping memory cells for energy-efficient applications

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Titel: Ab-initio characterization of iron-embedded nitrogen-doped graphene as a toxic gas sensor
verfasst von: Uzma Nosheen
Abdul Jalil
Syed Zafar Ilyas
Sarfraz Ahmed
Ahsan Illahi
Muhammad Aftab Rafiq
Publikationsdatum: 23.11.2022
Verlag: Springer US
Erschienen in: Journal of Computational Electronics / Ausgabe 1/2023
Print ISSN: 1569-8025
Elektronische ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-022-01977-8

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