Abstract
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.
K-ion batteries are superior to Li-ion batteries due to the abundance of K as compared to the limited availability of Li. To address the technologically critical shortage of high-performance anode materials, a first-principles swarm-intelligence structural search is conducted and a promising anode material is discovered. The metallic C6S monolayer is found to provide excellent properties for application in K-ion batteries. [Display omitted]
•First-principles swarm-intelligence structural search.•Identification of potential anode material for potassium-ion batteries.•High specific capacity.•Low diffusion barrier.•Low open-circuit voltage.•Inherent metallicity.