Rahadian Zainul, Ali Basem, Mortatha Al-Yasiri, Anupam Yadav, Pardeep Singh Bains, Rohit Sharma, Mohamed Abbas, S.M. Mozammil Hasnain, Ahmed Elawady
Due to its exorbitant expense and scarcity on Earth, there is a need to anticipate a cost-effective and widely accessible catalyst that can effectively replace platinum, which is known for its efficiency in fuel cells. In this context, catalysts such as OH, H, and COOH group-functionalized cobalt-doped Graphyne-like boron nitride (referred to as BNyen) are being examined to enhance the mechanism of oxygen reduction reaction (ORR) via direct 4e− reduction. According to findings derived from DFT, it has been observed that reactions predominantly take place above Co metal center rather than edge site of BNyen. Additionally, the thermochemical characteristics point to the fact that these reactions release a significant amount of heat, suggesting their feasibility. By examining reversible potential of products and intermediates on phthalocyanines as well as adsorption energy (Eads), it has been determined that Co-BNyen(OH) serves as a superior catalyst for ORR process. In conclusion, this research affirms that BNyen materials hold significant promise as catalysts for ORR, a crucial process in fuel cell applications. © 2024 Elsevier B.V.
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, Indonesia; 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 CEA, GLA University, Mathura, 281406, India; Department of Mechanical Engineering, Faculty of Engineering and Technology, Jain (Deemed-to-be) University, Karnataka, Bengaluru, 560069, India; Department of Mechanical Engineering, Vivekananda Global University, Rajasthan, Jaipur, 303012, India; School of Engineering and Technology, Shobhit University, Uttar Pradesh, Gangoh, 247341, India; Department of Mechanical Engineering, Arka Jain University, Jharkhand, Jamshedpur, 831001, India; Electrical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia; Faculty of Engineering and Applied Science, Usha Martin University, Ranchi, 835103, India; College of Technical Engineering, The Islamic University, Najaf, Iraq; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Professor Fellow, Superior University, Lahore, Pakistan
