Assessment of the potential transition metal engineering of Mo-doped silicon-based fullerenes (TM@Si59Mo) as sensors for phosgene (COCl2) gas using the DFT approach

Title: Assessment of the potential transition metal engineering of Mo-doped silicon-based fullerenes (TM@Si59Mo) as sensors for phosgene (COCl2) gas using the DFT approach
Abstract: Phosgene gas (COCl2) is an extremely hazardous substance with severe and potentially lethal effects on human health. This research aims to assess the electronic structure properties of Mo-doped Silicon fullerene (Si59Mo) through decoration by group 8 transition metals (Fe, Ru, Os) as a sensor device for phosgene gas (COCl2). The study employs density functional theory (DFT) at the ωB97XD/GenECP/Def2svp/LanL2DZ theory level to investigate and analyze the proposed sensor's performance. The obtained results showed engineering of Si59Mo with transition metals such as Os, Ru, and Fe resulted in a significant increase in the energy gap of 4.1217 eV, 4.1369 eV, and 4.1389 eV for Ru@Si59Mo, Os@Si59Mo, and Fe@Si59Mo, respectively. The adsorption of phosgene (COCl2) gas on the modeled surfaces at the (O) site led to further enhancement of the energy gap, yielding 4.1272, 4.1495, and 4.1459 for COCl2_O_Si59Mo, COCl2_O_Ru@Si59Mo, and COCl2_O_Os@Si59Mo, respectively, highlighting their potential for sensing this hazardous gas. In contrast, adsorption through the (Cl) site chlorine resulted in a reduction of the energy gap from 4.0814 to 4.0771 for COCl2_Cl_Si59Mo, subsequently affecting related systems with values of 4.1555 eV, 4.0904 eV, and 4.1272 eV for COCl2_Cl_Os@Si59Mo, COCl2_Cl_Fe@Si59Mo, and COCl2_Cl_Ru@Si59Mo, respectively. It is noteworthy that COCl2_Cl_Si59Mo and COCl2_Cl_Os@Si59Mo have relatively low recovery time of −7.6947 ×10−10 and −8.0328 ×10−10. These results highlight the effectiveness of transition metal-decorated Mo-doped Silicon fullerene as a promising sensor for detecting phosgene gas.
Scientific Type: غير معروف
Link: https://www.sciencedirect.com/science/article/abs/pii/S2352492824013485
Journal volume: Volume 40
Collaboration type: مشترك
Publish Date: June 2, 2024
Participated Universities (Publication): Alnoor University
Scopus status: In Scopus
Scopus index year: 2 024
Scopus quarter: 2
Scopus citation score: 4.599999905
Clarivate status: In Clarivate
Clarivate index year: 2 024
Clarivate impafact: 3.660000086
Pub. Med. status: Not In PubMed
Author (Publication): ندى عثمان خطاب عمر
Journal (Publication): Materials Today Communications
Publisher (Publication): Elsevier
ISSN: 2352-4928
Country (Publication): United kingdom
Country type: عالمية
College (Publication): College of Health and Medical Technologies
Departement (Publication): Department of Radiology

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