A first-principles study on atomic-scale pore design of microporous carbon electrodes for lithium-ion batteries

Porous carbon materials are considered attractive lithium storage media because their large specific surface areas and pore volumes provide high adsorption capacity. This first-principles study elucidates the atomic-scale mechanisms of lithium storage and diffusion in microporous carbon. Microporous carbon structures with initial densities of 1.5, 2.0, and 2.5 g cm