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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

In Situ Ti-Embedded SiC as Chemiresistive Nanosensor for Safety Monitoring of CO, CO2, NO, NO2: Molecular Modelling by Conceptual Density Functional Theory    
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi
M. Monajjemi
Devamını Göster
Özet
Abstract: The adsorption of four CO, CO2, NO, NO2 gas molecules in the atmosphere on titanium (Ti)‑doped monolayer SiC surface was investigated using the density functional theory (DFT) with equilibrium geometries optimized at the CAM-B3LYP/6-311+G(d, p) level of theory. The thermochemical, electric and magnetic properties data recommend that the adsorption of these gas molecules on Ti-embedded SiC sheet (SiC_sh) monolayer is more energetically desired than that on the pristine ones. Gas molecules of CO, CO2, NO, NO2 have been adsorbed on the Ti site of doped SiC monolayer through the formation of covalent bonds. Moreover, after the adsorption, the orientations of the gas molecules exhibited a tendency to orient in the inclined and parallel forms to monolayer SiC_sh. The DFT analysis explored that the monolayer SiC_sh with C and Ti-doped atoms possessing one satisfied valency increased the Van der Waal interactions between the gas molecules and the monolayer SiC_sh. Furthermore, the assumption of chemical adsorptions has been approved by the projected density of states (PDOS) and charge density difference plots. Charge density difference calculations also indicate that the electronic densities were mainly accumulated on the adsorbate of CO, CO2, NO, NO2 gas molecules. The results in this investigation can indicate the competence of transition metal doped silicon carbide nanosheet in sensor devices. The overall analysis showed that the adsorption strength of monolayer SiC_sh towards the chosen gas molecules follows the order: NO2 > CO2 > NO > CO.
Anahtar Kelimeler
CO | CO2 | DFT | gas sensor | NO | NO2 | Ti--SiC_sh
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı Russian Journal of Physical Chemistry B
Dergi ISSN 1990-7931 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia
Makale Dili İngilizce
Basım Tarihi 02-2024
Cilt No 18
Sayı 1
Sayfalar 49 / 66
Doi Numarası 10.1134/S1990793124010159
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 20
SCOPUS 23
Google Scholar 27
In Situ Ti-Embedded SiC as Chemiresistive Nanosensor for Safety Monitoring of CO, CO2, NO, NO2: Molecular Modelling by Conceptual Density Functional Theory

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