Rahadian Zainul, Ali Basem, Ahmed K. Nemah, Raman Kumar, Rakesh Kumar, Rohit Sharma, Aseel M. Aljeboree, Mamata Chahar, Yasser Elmasry
The possibility of using a boron phosphide biphenylene monolayer (b-BPML) for Mg2+-ion batteries was evaluated by undertaking first-principles DFT computations. The diffusion energy barrier (Ebar) of Mg2+-ion onto the surface of the b-BPML, the storage capacity and the adhesion energy (Ead) of the b-BPML with adhered Mg adatoms were the factors that were taken into account. The findings of the current study demonstrated that the b-BPML exhibited considerably greater Mg2+-ion storage capability at 395 mAh/g in comparison with the standard graphite anode and other carbon materials. Moreover, the Ebar value for Mg2+-ion was determined to be 0.31 eV for the b-BPML. The anode material, the b-BPML, demonstrated promising potential for Mg2+-ion batteries as its computed open-circuit voltage value lies within the suitable ranges of 0.12–0.85 V. These findings emphasized the suitability of the b-BPML as one of the anode materials for Mg2+-ion batteries. © 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 Chemical Engineering and Petroleum Industries, Iraq; Department of Mechanical Engineering, Rayat Bahra University, Punjab, Kharar, 140103, India; Faculty of Engineering, Sohar University, PO Box 44, Sohar, PCI 311, Oman; 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; Department of Chemistry, College of Science for Women, University of Babylon, Iraq; Department of Chemistry, NIMS Institute of Engineering & Technology, NIMS University Rajasthan, Jaipur, India; Central Labs, King Khalid University, AlQura'a, Abha, P.O. Box 960, Saudi Arabia; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Professor Fellow, Superior University, Lahore, Pakistan; Department of Mathematics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, 61466, Saudi Arabia
