Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method

MOLLAAMIN, Fatemeh; MONAJJEMI, Majıd

doi:10.1108/SR-03-2023-0040

Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method

Yazarlar (2)

Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Sensor Review (Q3)
Dergi ISSN	0260-2288 Wos Dergi Scopus Dergi
Makale Dili	İngilizce	Basım Tarihi	09-2023
Cilt / Sayı / Sayfa	43 / 4 / 266–279	DOI	10.1108/SR-03-2023-0040

Özet

Purpose: The purpose of this paper is to investigate the ability of transition metals (TMs) of iron-, nickel- and zinc-doped graphene nanosheet for adsorption of toxic gas of nitric oxide (NO). The results of this paper have provided a favorable understanding of the interaction between TM-doped graphene nanosheet and NO molecule. Design/methodology/approach: A high performance of TM-doped graphene nanosheet as a gas sensor is demonstrated by modeling the material’s transport characteristics by means of the Langmuir adsorption and three-layered ONIOM/ density functional theory method. The Langmuir adsorption model has been done with a three-layered ONIOM using CAM-B3LYP functional and LANL2DZ and 6–311G (d, p) basis sets by Gaussian 16 revision C.01 program towards the formation of of NO→TM(Mn, Co, Cu)-doped on the Gr nanosheet. Findings: The changes of charge density for Langmuir adsorption of NO on Mn-, Co- and Cu-doped graphene nanosheet orderly have been achieved as: ΔQCo-doped = +0.309 >> ΔQMn-doped = −0.074 > ΔQCu-doped = −0.051. Therefore, the number of changes of charge density have concluded a more remarkable charge transfer for Mn-doped graphene nanosheet. However, based on nuclear magnetic resonance spectroscopy, the sharp peaks around Cu doped on the surface of graphene nanosheet and C19 close to junction of N2 and Co17 have been observed. In addition, Cu-doped graphene sheet has a large effect on bond orbitals of C8–Cu 17, C15–Cu 17 and C16–Cu17 in the adsorption of NO on the Cu-doped/Gr which has shown the maximum occupancy. The amounts of (Formula presented.) through IR computations based on polarizability have exhibited that (Formula presented.) has indicated the most energy gap because of charge density transfer from the nitrogen atom in NO to Mn-doped graphene nanosheet, though (Formula presented.) (Formula presented.) Originality/value: This research aims to explore the adsorption of hazardous pollutant gas of “NO” by using carbon nanostructure doped by “TM” of iron, nickel and zinc to evaluate the effectiveness of adsorption parameters of various TM-doped graphene nanosheets.

Anahtar Kelimeler

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	40
Scopus	61

Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method

Dergi Adı	Sensor Review
Yayıncı	Emerald Group Publishing Ltd.
Açık Erişim	Hayır
ISSN	0260-2288
E-ISSN	1758-6828
CiteScore	3,5
SJR	0,227
SNIP	0,573

Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method

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