K-ion batteries (KIBs) attract considerable attention due to the abundance of K, high-working voltages, and chemical similarity with Li, enabling the utilization of mature Li-ion technology. However, shortage of high-performance anode materials is a critical obstacle for the development of KIBs. Through first-principles swarm-intelligence structural search, we identify a potential anode material, the C6S monolayer, which provides not only a remarkably high specific capacity of 1546 mAh/g but also a low diffusion barrier of 0.11 eV and a low open-circuit voltage of 0.21 V. Inherent metallicity originates from delocalized π electrons.
|Original language||English (US)|
|Journal||Materials Today Chemistry|
|State||Published - Jun 20 2022|
Bibliographical noteKAUST Repository Item: Exported on 2022-07-01
Acknowledgements: The authors acknowledge funding support from the Natural Science Foundation of China under grant No. 21873017 and No. 21573037, the Postdoctoral Science Foundation of China under grant 2013M541283, the Natural Science Foundation of Hebei Province (B2021203030), and the Natural Science Foundation of Jilin Province (20190201231JC). The work was carried out at the National Supercomputer Center in Tianjin using TianHe-1 (A). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).