Prediction of two-dimensional PC6 as a promising anode material for potassium-ion batteries

文献情報

出版日 2019-11-22

DOI 10.1039/C9CP05251H

インパクトファクター 3.676

著者

Kaiying Dou, Yandong Ma, Ting Zhang, Baibiao Huang, Ying Dai

原文を見る

要旨

Due to the intrinsic safety and high abundance of potassium, the development of potassium-ion batteries has generated a surge of interest. Currently, the key challenge in this field is the lack of suitable anode materials. Here, based on first-principles calculations, we report the identification of a promising candidate in the PC6 monolayer. The PC6 monolayer is a semiconductor, but with a rather small band gap, and becomes metallic upon adsorbing K atoms, suggesting its good electrical conductivity during the battery cycle. It exhibits a high storage capacity of 781 mA h g−1, superior to those of many other reported anode materials for potassium-ion batteries. Meanwhile, it shows a low diffusion energy barrier and open circuit voltage. Moreover, the PC6 monolayer has a relatively small Young's modulus, showing potential for application in flexible batteries. These appealing properties render the PC6 monolayer an excellent anode candidate for potassium-ion batteries.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.