Title:Ab initio Studies on the Stabilization Effects of Metal ion on NCM Cathode for Li-ion Battery.

Lithium-ion batteries (LiBs) are an essential component of our everyday lives and industries. They power everything from electric automobiles to telephones. The cathode of a Li-ion battery is a critical component that determines its overall performance. Factors including as energy density, cycle life, and safety are strongly influenced by the cathode material. Finding materials that can hold more lithium ions without sacrificing structural integrity or causing undesirable reactions that could shorten battery life is necessary to create a cathode with a higher energy density. In this work we explore the stabilization of layered Nickel-Cobalt-Manganese (NCM) frameworks for lithium-ion battery cathodes through the insertion of metal ions using Density Functional Theory (DFT) computations method. To verify the structural stability, we computed the phase diagram, voltage profile, intercalation mechanism, and other features. According to our research, Bi ion doping greatly improves the stability of NCM structures, increasing their suitability for use in high-performance battery applications. Our results shows that Bi doping in the Li-layer could reduce cation mixing and the layer-to-spinel transformation in addition to stabilizing the structure.