文献类型：期刊文献

英文题名：First-Principles Study of Black Phosphorus as Anode Material for Rechargeable Potassium-Ion Batteries

作者：Yang, Weiwei[1];Lu, Yunxiang[1];Zhao, Chengxi[1];Liu, Honglai[1]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Dept Chem, Key Lab Adv Mat, Shanghai 200237, Peoples R China

年份：2020

卷号：16

期号：1

起止页码：89

外文期刊名：ELECTRONIC MATERIALS LETTERS

收录：;EI(收录号：20194407600764);WOS:【SCI-EXPANDED(收录号:WOS:000490656100001)】；

基金：This work was supported by the National Natural Science Foundation of China (21473054 and 91834301).

语种：英文

外文关键词：K-ion battery; Black phosphorus; Adsorption and diffusion; K-P alloy; First-principles calculations

摘要：In two-dimensional materials, black phosphorus has shown excellent performance as electrode materials for lithium- and sodium-ion batteries, due to its thermodynamic stability, layered anisotropic structure, and electrical conductivity. Recently, high capacity anodes based on black phosphorus as an active component for potassium-ion batteries (PIBs) have also been reported. However, in-depth studies are required to clarify the adsorption and diffusion of K ions on black phosphorus and the K-P reaction mechanism. In this work, the surface adsorption, bulk diffusion, and K-P binary phase formation were firstly investigated in detail using first-principle calculations. We found that compared with Li and Na, K has the lowest diffusion energy barrier in the bulk phase (0.182 eV for zigzag type and 2.013 eV for armchair type). Black phosphorus structure irreversibly collapses when the K ion concentration is up to 0.625, and no K3P phase is formed through the electrochemical profiles obtained by calculation of the binary phase alloy structures. Furthermore, the maximum capacitance of black phosphorous for PIBs is calculated to be 864.8 mAh.g(-1). This work will help in understanding the mechanism and further improving the performance of K-ion batteries. Graphic