高载硫碳/硫复合正极材料开发是推动高能量密度锂硫电池实际应用的关键。本项目基于静电纺技术和蜂巢仿生原理，旨在开发出高载硫用超高孔容的半封闭立体蜂巢状多孔碳纳米纤维。重点围绕YF3掺杂半封闭立体蜂巢多孔碳纳米纤维及其载硫正极材料可控制备、构效关系及作用机制等相关问题进行研究。通过研究初生纤维热处理过程中微观结构、化学组分、晶型结构的转化规律，阐明多孔碳纳米纤维形成原理与演变规律；利用分形几何理论计算多孔碳纳米纤维的分形维数和偏最小二乘法建立多孔碳纳米纤维/硫复合材料的构效关系；借助有限元热流耦合仿真，阐明YF3掺杂半封闭立体蜂巢多孔碳纳米纤维中硫分子的扩散过程、沉积规律，实现硫在多孔碳介质中的均匀负载；采用第一性原理计算研究YF3与LixSy间的作用关系，认知其对LixSy“穿梭效应”的抑制机理。本项目的实施将为金属氟化物掺杂多孔碳纳米纤维储能材料开发提供实验和理论支持。

The development of highly sulfur loaded carbon/sulfur composite cathodes is the key to the commercialization of lithium-sulfur batteries. Based on the electrospinning technique and honeycomb bionic principle, this project aims to construct semi-closed honeycomb-like porous carbon nanofibers with high sulfur loading. The research focuses on the controllable preparation, structure-activity relationship and mechanism analysis of YF3 doped semi-closed honeycomb-like porous carbon nanofibers as well as their sulfur-loaded cathode materials. The formation and evolution principles of porous carbon nanofibers will be clarified by studying the transformation rule of microstructure, chemical composition and crystal structure during the heat treatment of precursor nanofibers. The structure-activity relationship of porous carbon nanofiber/sulfur composites will be established by calculating the fractal dimension and partial least square method using the fractal geometry theory. The finite element heat flow coupling simulation will be used to clarify the diffusion process and deposition law of sulfur molecules in YF3 doped semi-closed honeycomb-like carbon nanofibers to realize the uniform loading of sulfur in porous carbon media. The relationship between YF3 and LixSy will be studied by the first principle calculation to cognize its inhibition mechanism to "shuttle effect" of LixSy. The implementation of this project will provide experimental and theoretical support for the development of metal fluoride-doped porous carbon nanofiber energy storage material.