Hydrogen and methane storage is a critical challenge for realizing their potential as a clean energy carrier, especially in mobile and portable applications. Carbon-based porous materials such as activated carbons, graphene derivatives, and metal-organic frameworks (MOFs) have shown promise in their storage due to their high surface area, lightweight nature, and chemical stability. By utilizing molecular simulations along with organic synthesis, our group seek to optimize the structural and functional properties of these materials to enhance their gas adsorption capabilities for both storage and separation purpose.