Abstract
Carbon-based materials are among the most important anode materials for Li-ion batteries (LIB). To improve the electrochemical performance of LIBs for large-scale manufacturing, advanced carbon allotropes are currently intensively evaluated. In this work, we applied density functional theory to investigate the atomistic and electronic structures as well as the maximum Li storage capacity of graphdiyne. The atomistic structures of monolayer graphdiyne (MGDY), bilayer AB(𝛽1)-stacking graphdiyne (AB(𝛽1)BGDY), and nitrogen-doped AB(𝛽1)BGDY (N-AB(𝛽1)BGDY) at different lithiation states were investigated. A detailed analysis of interlayer distance, Li adsorption energy, and voltage profile of MGDY, AB(𝛽1)BGDY, and N-AB(𝛽1)BGDY shows that the increased interlayer distance improves the theoretical capacity and open circuit voltage. Furthermore, our findings indicate that a small amount of N doping enhances the Li-ion storage for N-AB(𝛽1)BGDY. The superior capacity suggests the potential of N-doped bilayer AB(𝛽1) as a high-capacity anode material for LIBs. Thus, our study helps to discover novel anode materials for advancing LIB technology.
Published Version
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