V2O5具有442 mAh/g的理论放电比容量，其储量丰富、价格相对低廉，是一种理想的储能型锂离子电池正极材料。但较差的循环稳定性长期制约着其应用发展。本项目采用纳米多孔结构构筑和离子掺杂设计来获得高循环性能V2O5：采用阴极诱导沉积法构筑纳米多孔V2O5膜，研究纳米多孔结构对材料循环性能的影响及机理，优化制备方法；采用第一性原理计算研究LixV2O5及其掺杂材料的热力学和力学参数，分析掺杂对材料几何结构、电子结构和电化学性能的影响规律，进而确定掺杂离子种类及位置。结合计算结果，制备掺杂的纳米多孔V2O5，研究掺杂对材料Li+嵌/脱动力学、循环性能、电导率等的影响，在原子水平上阐明掺杂的作用机制。课题研究对深入理解V2O5电化学反应过程机理，促进V2O5电极材料的性能提升和推广应用具有重要的理论和实际意义。同时对V2O5在镁离子电池、钠离子电池、超级电容器等域中的应用也具有积极的借鉴作用。

Vanadium pentoxide (V2O5) has been recognized as promising cathode materials for energy storage lithium ion batteries, as it offers the essential advantages of very high theoretical capacity (442 mAh/g), abundant sources, and relatively low price. However, the poor electrochemical cyclic stability hampers its practical application in lithium ion batteries. The purpose of this subject is to obtain high cyclic performance V2O5 by construction of nanoporous structure and doping design. The nanoporous V2O5 will be constructed by cathode induction deposition method. The relationship between nanoporous structure and electrochemical performance of V2O5 will be discussed in detail, according which the cathode induction deposition method will be further optimized. The thermodynamic performance and mechanical parameters of pure and doped LixV2O5 will be studied by first-principles calculations. In particular, the effect of ion doping on the geometric and electronic structures of LixV2O5 will be analyzed and the rational doping ions and doping site will be determined. Based on the theoretical calculation results, ion doped nanoporous V2O5 electrode materials will be prepared. The influence of dopants on the dynamics of Li+ intercalation/de-intercalation, cyclic performance, and electrical conductivity of V2O5 will be investigated and the doping mechanism will be revealed in the atomic level. The investigations of this project will promote not only the further understanding of the mechanism of electrochemical reaction of V2O5 in theoretical aspect, but also the performance improvement and wide application in practical aspect. Meanwhile, this project may also provide a positive reference for the applications of V2O5 in the other relative fields, such as magnesium ion batteries, sodium ion batteries, and supercapacitors.