Energy Storage Mechanism of C12-3-3 with High-Capacity and High-Rate Performance for Li/Mg Batteries

Zhihong Cui; Xuefeng Lu; Jingren Dong; Yuping Liu; Hong Chen; Changguo Chen; Jingfeng Wang; Guangsheng Huang; Dingfei Zhang; Fusheng Pan

doi:10.1021/acsami.2c20170

Energy Storage Mechanism of C_12-3-3 with High-Capacity and High-Rate Performance for Li/Mg Batteries

ACS Appl Mater Interfaces. 2023 Feb 13. doi: 10.1021/acsami.2c20170. Online ahead of print.

Authors

Zhihong Cui¹, Xuefeng Lu², Jingren Dong³, Yuping Liu^{1

3

4}, Hong Chen¹, Changguo Chen¹, Jingfeng Wang³, Guangsheng Huang³, Dingfei Zhang³, Fusheng Pan³

Affiliations

¹ College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China.
² State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metal, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, P. R. China.
³ National Engineering Research Centre for Magnesium Alloys, Chongqing University, Chongqing 400044, P. R. China.
⁴ Chongqing Key Laboratory of Materials Surface and Interface Science, Chongqing University of Arts and Sciences, Chongqing 402160, P. R. China.

PMID: 36780394
DOI: 10.1021/acsami.2c20170

Abstract

The low specific capacity and Mg non-affinity of graphite limit the energy density of ion rechargeable batteries. Here, we first identify that the monolayer C_12-3-3 in sp²-sp³ carbon hybridization with high Li/Mg affinity is an appropriate anode material for Li-ion batteries and Mg-ion batteries via the first-principles simulations. The monolayer C_12-3-3 can achieve high specific capacities of 1181 mAh/g for Li and 739 mAh/g for Mg, higher than those of most previous anodes. The Li storage reaction is an "adsorption-conversion-intercalation mechanism", while the Mg storage reaction is an "adsorption mechanism". The 2D carbon material of C_12-3-3 displays fast diffusion kinetics with low diffusion barriers of 0.41 eV for Li and 0.21 eV for Mg. As a new carbon-based anode material, the monolayer C_12-3-3 will promote the practical application of batteries with high-capacity and high-rate performance.

Keywords: adsorption−conversion−intercalation mechanism; carbon-based 2D material; first-principles calculations; high-capacity; high-rate.