TY - JOUR
T1 - The metallic C6S monolayer with high specific capacity for K-ion batteries
AU - Tang, M.
AU - Schwingenschlögl, Udo
AU - Yang, Guochun
N1 - KAUST 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).
PY - 2022/6/20
Y1 - 2022/6/20
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/679515
UR - https://linkinghub.elsevier.com/retrieve/pii/S246851942200180X
UR - http://www.scopus.com/inward/record.url?scp=85132529895&partnerID=8YFLogxK
U2 - 10.1016/j.mtchem.2022.100951
DO - 10.1016/j.mtchem.2022.100951
M3 - Article
SN - 2468-5194
VL - 25
SP - 100951
JO - Materials Today Chemistry
JF - Materials Today Chemistry
ER -