Ahmed Mahal, Ali Basem, Mohammad H. Khaddour, A.H. Shather, Abdullah Hasan Jabbar, Ahmad J. Obaidullah, Ahmed Read Al-Tameemi, Ankit Kedia, Shahad Abdulhadi Khuder, Rahadian Zainul
The activation and dissociation of oxygen are essential for facilitating the conversion of molecular oxygen into water during the oxygen reduction reaction. The reaction of dissociating strong oxygen bonds frequently involves a large activation barrier on the catalysts. In this study, the oxygen dissociation on the TM/C4 (TM=Sc, Ti, V, Cr, and Mn) structures embedded in two-dimensional T-graphene have been investigated using density functional theory (DFT) calculations. We found that the TM/C4 structures embedded in the T-graphene layer (TM/C4/TG) increase the reactivity of the considered layer toward O2. Besides, our results show that this effect is even more pronounced in the case of the Mn/C4/TG layer. Our DFT calculations also revealed that the Mn/C4/TG layer can be a promising catalyst for oxygen activation reactions. Furthermore, the dissociation energy barrier of oxygen indicates that this reaction on the Mn/C4/TG will be kinetically preferable. © 2024 Elsevier B.V.
Department of Medical Biochemical Analysis, College of Health Technology, Cihan University-Erbil, Kurdistan Region, Erbil, Iraq; Faculty of Engineering, Warith Al-Anbiyaa University, Karbala, 56001, Iraq; Department of Chemical Engineering and Petroleum Industries, Al-Amarah University College, Maysan, Iraq; Department of Computer Engineering Technology Al, Kitab University, Altun Kopru, Kirkuk, 00964, Iraq; Scientific Research Center, Al-Ayen Iraqi University, Thi-Qar, 64001, Iraq; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P. O. Box 2457, Riyadh, 11451, Saudi Arabia; Department of Pharmacy, AL-Nisour University College, Baghdad, Iraq; NIMS School of Mechanical and Aerospace Engineering, NIMS University Rajasthan, Jaipur, India; Department of Pharmacy, Al-Hadi University College, Baghdad, 10011, Iraq; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Professor Fellow, Superior University, Lahore, Pakistan; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Center for Advanced Material Processing, Artificial Intelligence and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia
