Rahadian Zainul, Rohit Bansal, Junainah Abd Hamid, Shelesh Krishna Saraswat, Luma Hussain Saleh, I.A. Ariffin, Abdul-hameed. M. Hamoody, Maha Noori Shakir, Ahmed Elawady
Developing efficient adsorbents for the removal of AsH3 is of paramount importance. In this study, we employed density functional theory calculations to devise novel adsorbents capable of effectively capturing AsH3, thereby gaining comprehensive insights into the adsorption mechanism of AsH3 on silicon carbide (SiC). It is found that AsH3 molecules are chemically attached to the SiC with an adsorption energy of around -0.67 eV. Also, the process of adsorbing AsH3 molecules increased the electrical conductivity of the SiC nanosheet. According to our results, the charge transfers occur from SiC to AsH3, demonstrating the strong AsH3 interactions with SiC monolayers. Based on various structural and electronic features, one can understand that the reactivity of SiC for AsH3 adsorption is strong. The suggested method of AsH3 molecules being adsorbed onto SiC provides cutting-edge approaches for designing adsorbents to remove AsH3 on an industrial scale. © The Author(s), under exclusive licence to Springer Nature B.V. 2024.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia; Department of Electronics and Communication Engineering Engineering, Faculty of Engineering and Technology, Jain (Deemed-to-Be) University, Karnataka, Bengaluru, 560069, India; Department of Electrical Engineering, Vivekananda Global University, Rajasthan, Jaipur, 303012, India; Research Center, Management and Science University, Shah Alam, Malaysia; Department of ECE, GLA University, Mathura, 281406, India; Research Center, Al-Noor University, Nineveh, Iraq; Department of Medical Laboratories Technology, Al-Hadi University College, Baghdad, 10011, Iraq; Department of Medical Laboratories Technology, AL-Nisour University College, Baghdad, Iraq; College of Technical Engineering, The Islamic University, Najaf, Iraq; 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
