Cui Zhihong, Lu Xuefeng, Dong Jingren, Liu Yuping, Chen Hong, Chen Changguo, Wang Jingfeng, Huang Guangsheng, Zhang Dingfei, Pan Fusheng
College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China.
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.
ACS Appl Mater Interfaces. 2023 Feb 22;15(7):9273-9284. doi: 10.1021/acsami.2c20170. Epub 2023 Feb 13.
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 in - 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 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 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 will promote the practical application of batteries with high-capacity and high-rate performance.
石墨的低比容量和对镁的低亲和力限制了离子可充电电池的能量密度。在此，我们首先通过第一性原理模拟确定，具有高锂/镁亲和力的单层碳-碳杂化结构是锂离子电池和镁离子电池合适的负极材料。单层碳对锂的比容量可达1181 mAh/g，对镁的比容量可达739 mAh/g，高于大多数先前的负极材料。锂存储反应是一种“吸附-转化-嵌入机制”，而镁存储反应是一种“吸附机制”。碳的二维碳材料显示出快速的扩散动力学，锂的扩散势垒低至0.41 eV，镁的扩散势垒低至0.21 eV。作为一种新型的碳基负极材料，单层碳将推动具有高容量和高倍率性能的电池的实际应用。
