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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Titanium-doped graphite-type silicon carbide biosensor for detecting and eliminating gaseous pollution: A green chemistry approach by molecular simulation study  
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu University, Türkiye
Devamını Göster
Özet
Regarding thermal strength, chemical stability and surface reactivity of silicon carbide (SiC), it is possible to allocate it as a suitable gas detector for commercial application. Therefore, this research was focused on the investigation of the chemo-resistivity properties of SiC nanosheet through doping with the transition metal. Thermochemical, electric and magnetic properties of titanium (Ti)-doped graphene-like monolayer silicon carbide (SiC) sheet have been studied by the first-principles methods based on the density functional theory (DFT) for scavenging of gas molecules of CO, CO2, NO, NO2. The results recommend that the adsorption of these gas molecules on Ti-embedded monolayer SiC sheet 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 monolayer SiC through the formation of covalent bonds. 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.
Anahtar Kelimeler
CO | CO2 | DFT | gas sensor | GM@Ti--SiC_sh | NO | NO2 | SiC
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayınlanan tam makale
Dergi Adı Applied Chemical Engineering
Dergi ISSN 2578-2010 Scopus Dergi
Makale Dili İngilizce
Basım Tarihi 01-2023
Cilt No 6
Sayı 3
Doi Numarası 10.24294/ace.v6i3.2303
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
SCOPUS 1
Titanium-doped graphite-type silicon carbide biosensor for detecting and eliminating gaseous pollution: A green chemistry approach by molecular simulation study

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