Improvement of alkali metal ion batteries via interlayer engineering of anodes: from graphite to graphene. Issue 29 (15th July 2021)

• Record Type: Journal Article
• Authors: Ma, Jiachen; Yang, Chen; Ma, Xinjie; Liu, Shiqi; Yang, Jie; Xu, Linqiang; Gao, Jingsong; Quhe, Ruge; Sun, Xiaotian; Yang, Jinbo; Pan, Feng; Yang, Xiaoyu; Lu, Jing
• Is Part Of: Nanoscale. Volume 13:Issue 29(2021)
• Page Start: 12521
• Page End: 12533
• Publication Date: 2021-07-15
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/d1nr01946e
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : Interlayer engineering of graphite anodes in alkali metal ion (M = Li, Na, and K) batteries is carried out based on the first-principles calculations. Abstract : Interlayer engineering of graphite anodes in alkali metal ion (M = Li, Na, and K) batteries is carried out based on the first-principles calculations. By increasing the interlayer spacing of graphite, the specific capacity of Li or Na does not increase while that of K increases continuously (from 279 mA h g −1 at the equilibrium interlayer spacing to 1396 mA h g −1 at the interlayer spacing of 20.0 Å). As the interlayer spacing increases, the electrostatic potential of graphite becomes smoother, and the ability to buffer the electrostatic potential fluctuation becomes poorer in M ions. These two effects jointly lead to minima of the diffusion barrier of M ions on graphite (0.01–0.05 eV), instead of strictly monotonous declines with the increasing interlayer spacing. To perform the interlayer engineering of anode candidates more efficiently, a set of high-throughput programs has been developed and can be easily applied to other systems. Our research has guiding significance for achieving the optimal effect in interlayer engineering experimentally.