▎ 摘　　要

We present the results from density functional theory calculations of the lithium adsorption on various forms of boron- and nitrogen-doped graphene derivatives. Encouraging results are noticed for the lithium adsorption on the boron-doped graphyne model. The acetylenic linkage increases the lithium adsorption affinity but decreases the gravimetric densities marginally in bare, boron/nitrogen-doped graphene derivatives. From lithiation potential, gravimetric density, and specific capacity values, we notice boronated graphyne as a highly suitable anode material for Li-ion batteries.