Rahadian Zainul, Ameer H. Al-Rubaye, Diana Carolina Campaña Días, Anjan Kumar, Nada Othman Kattab, Morug Salih Mahdi, Haider Radhi Saud, Mohd Abul Hasan, Saiful Islam
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. © 2024 Elsevier Ltd
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri, Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia; Center for Energy and Power Electronics Research (CEPER), Universitas Negeri Padang, West Sumatera, Padang, Indonesia; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Department of Petroleum Engineering, Al-Kitab University, Altun Kupri, Iraq; Computing and Electronics Faculty, Software and Telematics Careers, Escuela Superior Politécnica del Chimborazo (ESPOCH), Riobamba, 060155, Ecuador; Department of Electronics and Communication Engineering, GLA University, Mathura, 281406, India; Department of Radiology & Sonar Techniques, Al-Noor University College, Nineveh, Iraq; College of MLT, Ahl Al Bayt University, Iraq; National University of Science and Technology, Dhi Qar, Iraq; Civil Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia
