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 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 | 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 / Sayı / Sayfa | 18 / 1 / 49–66 | DOI | 10.1134/S1990793124010159 |
| Makale Linki | https://link.springer.com/article/10.1134/S1990793124010159 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| 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 … |
| Anahtar Kelimeler |
| CO | CO2 | DFT | gas sensor | NO | NO2 | Ti–SiC_sh |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 41 |
| Scopus | 51 |
| Google Scholar | 56 |