1. Theory prediction of PC3 monolayer as a promising anode material in potassium-ion batteries
- Author
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Yong Tang, Juanjuan Cheng, Xiangli Zhong, Daifeng Zou, Xiaopeng Guan, Hongjia Song, and Jinbin Wang
- Subjects
Battery (electricity) ,Materials science ,Open-circuit voltage ,General Chemical Engineering ,General Engineering ,General Physics and Astronomy ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Electrochemistry ,01 natural sciences ,Energy storage ,0104 chemical sciences ,Anode ,Adsorption ,Chemical engineering ,Monolayer ,General Materials Science ,0210 nano-technology ,Voltage - Abstract
In recent years, potassium-ion batteries(KIBs)have received a lot of attention for their high energy density and low cost. However, a suitable anode is currently lacking. In this paper, to explore potential anode materials, PC3 monolayer was predicted using first-principles. The calculation results show that the PC3 monolayer is stiff and conductive after adsorbed K atoms. The adsorbed K atoms have small migration energy of 0.09 eV which provides a good charge/discharge rate. And the KIBs with PC3 monolayer anode shows high capacity (1200 mAh g−1) and low open-circuit voltage (OCV) (0.11 V) offering high energy density. At a maximum capacity of 1200 mAh g−1, the PC3 monolayer shows only small deformation and volume changes. The results predict PC3 monolayer would make a good material selection for potassium battery anodes.
- Published
- 2021