Uncovering the Potential of Layered InOCI as Anode Material in Lithium, Magnesium, and Aluminum Ion Batteries: First‐Principles Investigations

ABSTRACT This study reports the utilization of indium oxychloride (InOCl) as a promising electrode material for rechargeable lithium‐ion battery (LIB), magnesium ion battery (MIB), and aluminum ion battery (AIB). The anodic properties of InOCl are carefully investigated using density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations to explore structural, electronic, transport, and electrochemical characteristics. The results reveal that InOCl stores more metal ions than the commercially used anode materials. The values of the charge capacity are found as 3604, 4700, 2820 mAhg −1 for LIBs, MIBs and AIBs,respectively which shows that InOCl could be a capable anode material. The open circuit voltage of the host material is given as 2.05 V for Li, 1.7 V for Mg and 0.95 V for Al, respectively. The volume expansion is calculated as 9.12%, 3.6% and 15.5% for LIBs, MIBs and AIBs, respectively which points to resilience of the host against swelling during charge/discharge cycles. The electrochemical performance of the host is studied on the basis of diffusion kinetics and transition barrier faced by Li‐ions, Mg‐ions and Al‐ions. The minimum energy barrier is calculated as 0.20, 0.80, and 0.44 eV whereas the values of diffusion coefficient are calculated as 1.14 × 10 −9 , 1.1 × 10 –11 , and 0.88 × 10 −9 m 2 /s for LIBs, MIBs and AIBs, respectively. Furthermore, the respective values of ionic conductivity are calculated as 10.32 × 10 −2 , 1.1 × 10 −2 , and for 8.50 × 10 −3 S/m.