Mohamed J. Saadh, Sabrean Farhan Jawad, Suhas Ballal, G. V. Siva Prasad, Ahmad Ismael Saber, Manmeet Singh, Maha Noori Shakir, Ahmed Elawady, Rahadian Zainul
Within this piece of research, the interaction of four nanostructures (a boron nitride nanotube (BNNT) and a boron nitride nanocone (BNNC)) with Ca2+ ion and Ca atom was investigated for obtaining the cell voltage for Ca-ion batteries (CIBs). The basis set 6-31G(d) and the theory level of ωB97XD were used to perform the FMO, geometry optimization, and total energy analyses. Based on the density functional theory (DFT) computations, the adhesion energy, Ead, between the nanostructures and the Ca2+ ion was in the order of BNNT > BNNC. Nonetheless, the BNNC had the highest Vcell. The change in Vcell of the MIBs was as follows: BNNC > BNNT. The current theoretical study demonstrated that Ca can be used in batteries as an anode because its Vcell is high. The results are evaluated according to charge transport and structural, energetic, as well as electronic characteristics and provide insights into building better anode materials with higher capacity for CIBs. © The Author(s), under exclusive licence to Springer Nature B.V. 2024.
Faculty of Pharmacy, Middle East University, Amman, 11831, Jordan; Department of Biochemistry, College of Science, Al-Mustaqbal University, Babil, Iraq; Department of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Karnataka, Bangalore, India; Department of Chemistry, Raghu Engineering College, Andhra Pradesh, Visakhapatnam, 531162, India; College of Dentistry, Al-Noor University, Mosul, Iraq; Department of Applied Sciences, Chandigarh Engineering College, Chandigarh Group of Colleges, Punjab, Jhanjheri, Mohali, 140307, India; Department of Medical Laboratories Technology, Al-Nisour University College, Baghdad, Iraq; College of Technical Engineering, The Islamic University, Najaf, Iraq; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Kota Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Kota Padang, Indonesia; INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Superior University, Lahore, Pakistan
