Jorge Sebastian Buñay Guaman, Ali Basem, Mohammad H. Khaddour, Linda Mariuxi Flores Fiallos, Neha Kumari, Rohit Sharma, Mohammed Al-Bahrani, Yasser Elmasry, Rahadian Zainul
Designing applicable 2D materials with high efficiency for detecting gas pollutants, has become an even more obsessive quest in recent years. Based on density functional theory (DFT) calculations, we investigate that T-graphene, a novel 2D carbon allotrope, as a gas sensor. Here, we explore the sensitivity of pristine T-graphene (TG) as well as FeC4 framework embedded in T-graphene (Fe/TG) toward pnictogen hydride (PH) gases (NH3, PH3, AsH3, and SbH3). Our results show that the PHs molecules adsorption with high binding strength has a significant effect on the electronic structure of the TG and Fe/TG layers. The change of band gap energy of Fe/TG after NH3 and SbH3 adsorption is obtained between 219 and 226%. However, results show that PHs have a long recovery time at room temperature. This work suggests that the T-graphene-based layers can be used as a gas sensor to identify PHs such as NH3 and SbH3. © 2024 Elsevier B.V.
Facultad de mecánica. Escuela Superior Politécnica de Chimborazo (ESPOCH), Riobamba, 060106, Ecuador; Faculty of Engineering, Warith Al-Anbiyaa University, Karbala, 56001, Iraq; Department of Chemical Engineering and Petroleum Industries, Al-Amarah University College, Maysan, Iraq; Escuela Superior Politécnica de Chimborazo (ESPOCH), Grupo de Investigación GIADE, Riobamba, 060155, Ecuador; Department of Physics, School of Sciences, Jain (Deemed-to-be) University, Karnataka-560069, Bengaluru, India; Department of Sciences, Vivekananda Global University, Rajasthan-303012, Jaipur, India; School of Engineering and Technology, Shobhit University, Uttar Pradesh-247341, Gangoh, India; Department of Mechanical Engineering, Arka Jain University, Jharkhand- 831001, Jamshedpur, India; Chemical Engineering and Petroleum Industries Department, Al-Mustaqbal University, Babylon, 51001, Iraq; Central Labs, King Khalid University, AlQura'a, Abha, P.O. Box 960, Saudi Arabia; 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; Research Fellow, INTI International University, 71800, Nilai, Negeri Sembilan, Malaysia; Professor Fellow, Superior University, Lahore, Pakistan; Department of Mathematics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, 61466, Saudi Arabia
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