Energy storage methods are cardinal for the mitigation of intermittency of renewable energy and among many technologies available, Metal-ion batteries mainly Li and Na ion batteries dominate the market on the account of their significant attributes. However, there is still room for improvement in their performance for high-end applications. Modifying the anode material can significantly affect the overall battery performance. It becomes necessary to discover a satisfactory negative electrode for more productive Metal-ion batteries. In this regard, the accelerated growth of two-dimensional (2D) materials having near atomic-thickness, paved the way for the exploration of this group of materials in the electrochemical energy storage field. Their exceptional properties like large surface area, great structural stability, flexibility, fast electron transfer speed, and tunable electronic behavior render 2D materials a key component and strong candidates in energy storage applications, especially in batteries. Consequently, we investigate novel 2D materials for their applications in Metal ion battery anodes using Periodic Density Functional Theory. The materials are investigated for their mechanical properties using the strain-energy method, thermal stability using Ab Initio Molecular Dynamics, and dynamic stability using phonon spectrum. Density of states and band structure plots are implemented to study electronic behavior. To work-out the minimum energy path for the Li migration over the Biphenylene monolayer, nudged elastic band method is implemented. Later, the significant properties like open circuit voltage (OCV) and storage capacity are calculated. So far, we have investigated Siligraphene, C-Silicyne, T-graphene, Si-doped T-graphene monolayers, ?12 Borophene nanoribbon, graphene-borophene heterostructures for their applications in Li-/Na- ion batteries. The low diffusion barrier and high storage capacity with positive OCV render these materials very promising. Our research group mainly focuses on carbon-based materials, their doped analogues, and mono-elemental 2D sheets to explore their potential in battery application.