Two-dimensional PC3 as a promising anode material for potassium-ion batteries: First-principles calculations

doi:10.1088/1674-1056/abf10e

中国物理B ›› 2021, Vol. 30 ›› Issue (5): 56801-056801.doi: 10.1088/1674-1056/abf10e

Two-dimensional PC₃ as a promising anode material for potassium-ion batteries: First-principles calculations

Chun Zhou(周淳), Junchao Huang(黄俊超), and Xiangmei Duan(段香梅)^†

School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

收稿日期:2021-01-06 修回日期:2021-03-03 接受日期:2021-03-23 出版日期:2021-05-14 发布日期:2021-05-14
通讯作者: Xiangmei Duan E-mail:duanxiangmei@nbu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574167 and 11874033) and the KC Wong Magna Foundation in Ningbo University.

Two-dimensional PC₃ as a promising anode material for potassium-ion batteries: First-principles calculations

Chun Zhou(周淳), Junchao Huang(黄俊超), and Xiangmei Duan(段香梅)^†

School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

Received:2021-01-06 Revised:2021-03-03 Accepted:2021-03-23 Online:2021-05-14 Published:2021-05-14
Contact: Xiangmei Duan E-mail:duanxiangmei@nbu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574167 and 11874033) and the KC Wong Magna Foundation in Ningbo University.

摘要/Abstract

摘要： With the diversified development of the battery industry, potassium-ion batteries (PIBs) have aroused widespread interest due to their safety and high potassium reserves on earth. However, the lack of suitable anode materials limits their development and application to a certain extent. Based on first-principles calculations, we investigate the possibility of using PC₃ monolayer as the anode material for PIBs. PC₃ sheet has excellent electrical properties and meets the prerequisite of anode materials. The storage capacity of potassium is as high as 1200 mAh·g^-1, which is better than many other reported potassium-ion anode materials. In addition, the outstanding advantages of PC₃ sheet, such as low diffusion barrier and moderate open-circuit voltage, make it a potential anode candidate for PIBs.

关键词: two-dimensional materials, potassium-ion batteries, first-principles

Abstract: With the diversified development of the battery industry, potassium-ion batteries (PIBs) have aroused widespread interest due to their safety and high potassium reserves on earth. However, the lack of suitable anode materials limits their development and application to a certain extent. Based on first-principles calculations, we investigate the possibility of using PC₃ monolayer as the anode material for PIBs. PC₃ sheet has excellent electrical properties and meets the prerequisite of anode materials. The storage capacity of potassium is as high as 1200 mAh·g^-1, which is better than many other reported potassium-ion anode materials. In addition, the outstanding advantages of PC₃ sheet, such as low diffusion barrier and moderate open-circuit voltage, make it a potential anode candidate for PIBs.

Key words: two-dimensional materials, potassium-ion batteries, first-principles

中图分类号: (Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)

68.65.-k

82.47.Cb (Lead-acid, nickel-metal hydride and other batteries) 71.20.Nr (Semiconductor compounds) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

Chun Zhou(周淳), Junchao Huang(黄俊超), and Xiangmei Duan(段香梅). Two-dimensional PC₃ as a promising anode material for potassium-ion batteries: First-principles calculations[J]. 中国物理B, 2021, 30(5): 56801-056801.

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Two-dimensional PC₃ as a promising anode material for potassium-ion batteries: First-principles calculations

Two-dimensional PC₃ as a promising anode material for potassium-ion batteries: First-principles calculations

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