Rahadian Zainul, María José Mendoza Salazar, José Luis Morales Gordon, Anjan Kumar, Rishabh Thakur, Bhavik Jain, T. Al-Musawi, Saiful Islam
Developing a suitable new anode material (AM) that exhibits great electrochemical performance in Mg-ion batteries (MIBs) is recognized as a major obstacle for researchers in both academic and industrial settings. In this study, we aimed at investigating the effectiveness of a recently developed two-dimensional material, known as the orthorhombic dialuminium dinitride monolayer (o-Al2N2ML), as a viable AM for MIBs through first-principles computations. The outcomes indicates that o-Al2N2ML demonstrates a minimal kinetic diffusion barrier of 0.17 eV, an operational voltage of approximately 0.372 V and a significant specific capacity of 715 mAhg−1. The findings demonstrate that the o-Al2N2ML is a highly promising AM for MIBs due to its high theoretical capacity, rapid Mg diffusion, strong binding energy with lithium adsorbent and excellent structural stability. The o-Al2N2ML's characteristics position it as one of the top options for the AM in future rechargeable MIBs. © 2025 Elsevier B.V.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Facultad de Ciencias - Grupo de Investigación CIDED de la Escuela Superior Politécnica de Chimborazo (ESPOCH), Panamericana Sur km. 1 1/2, Riobamba, 060155, Ecuador; Department of Electronics and Communication Engineering, GLA University, Mathura, 281406, India; Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University, Punjab, Rajpura, 140401, India; Chitkara Centre for Research and Development, Chitkara University, Himachal Pradesh, Baddi, 174103, India; Medical laboratory technique college, the Islamic University, Najaf, Iraq; Civil Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia; Medical laboratory technique college, the Islamic University of Al Diwaniyah, Al Diwaniyah, Iraq; Medical laboratory technique college, the Islamic University of Babylon, Babylon, Iraq; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia; Researcher Fellow at Asia Pacific University of Technology and Innovations (APU), Malaysia; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Adjunct Faculty at Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India; Facultad de Informática y Electrónica, Escuela Superior Politécnica de Chimborazo (ESPOCH), Panamericana Sur km. 1 1/2, Riobamba, 060155, Ecuador
