img
img
img

Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method    
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi
Majid Monajjemi
Devamını Göster
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
(Mn | Co | Cu)-doped graphene nanosheet | Gas sensor | Langmuir adsorption | NO toxic gas | ONIOM/DFT | Removal detector
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı Sensor Review
Dergi ISSN 0260-2288 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Exp, SCOPUS, Curation, Current Contents Engineering Computing & Technology, Essential Science Indicators, Reference Master, Sophia
Makale Dili İngilizce
Basım Tarihi 09-2023
Cilt No 43
Sayı 4
Sayfalar 266 / 279
Doi Numarası 10.1108/SR-03-2023-0040
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 22
SCOPUS 30
Google Scholar 32
Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method

Paylaş