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氟化石墨作为一种高储能材料广泛用于一次锂电池中,氟化石墨材料的微观结构影响其电化学储能性能。以量子化学模拟计算为基础,建立了氟化石墨类材料中微观结构单元与红外谱图特征频率的关系,指出了在氟化石墨类材料中,碳原子以sp2型杂化形式为主与氟原子形成氟碳键,石墨的氟化反应以形成氟碳比为1:1的结构较为有利,是氟化石墨材料中的主要成分。
Graphite fluoride is widely used as a high energy storage material in a lithium battery. The microstructure of fluorinated graphite material affects its electrochemical energy storage performance. Based on the quantum chemistry simulation calculation, the relationship between the microstructural units and the characteristic frequency of infrared spectra was established. It was pointed out that in the graphite fluoride-based materials, the carbon atoms were mainly sp2-type hybrid and fluorine Atom formation of fluorocarbon bonds, graphite fluorination reaction to form a fluorocarbon ratio of 1: 1 structure is more favorable, is the main component of graphite fluoride materials.