Excellent Anode Performance of N-, P-, and As-Doped Graphdiynes for Lithium-Ion Batteries
Baoyan Li
Abstract:Recently, graphdiyne
(GDY) as a two-dimensional planar carbon allotrope
has received significant research attention in the fields of rechargeable
batteries, catalysis, biomedicine, and so forth. However, the theoretical
capacity of a perfect GDY anode is only 744 mA h/g in the configuration
of LiC
3
, encouraging further efforts to increase the capacity.
In this study, we explore the anode performance of N-, P-, and As-doped
GDYs by using first-principles calculations. Ab initio molecula… Show more
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