太原理工大学学报2017，Vol.48Issue(6)：901-906,6.DOI:10.16355/j.cnki.issn1007-9432tyut.2017.06.004
共掺杂TiO2-B作为可充电锂离子电池负极材料的DFT+U分析
Analysis on Passivated Co-doping TiO2-B as Cathode Material of Rechargeable Lithium-Ion Batteries by DFT+U
摘要
Abstract
Passivated co-doped TiO2-B models,with N+V and C+Cr co-doping,were con-structed using multiple cell combination method and the calculation on the models were carried out by first-principles density functional theory.The dopant atoms N+V and C+Cr were in tro-duced into TiO2-B as the candidate for high-performance Li-ion battery cathode material.By cal-culating the embedding site and the activation energy of diffusion path the most stable sites were determined in the co-doped model at low Li+ concentration,the correspondent diffusion activation energies are 0.47,0.42 eV,respectively,for N+V and C+Cr systems.The embedding voltage for N+V model at high-concentration of Li+ is 0.83~0.97 V,is lower than 1.05~1.27 V for C+Cr model,suggesting N+V co-doped TiO2-B is more suitable for Li-ion battery cathode mate-rial.By computing two co-doped materials'density of states(DOS),band gaps are 1.7,1.4 eV, respectively,for N+V and C+Cr models,suggesting N and C mainly modify the structure of va-lence band,while V and Cr mainly modify the structure of conduction band.关键词
Li离子电池/负极材料/TiO2-B/钝化共掺杂/嵌入电压/迁移活化能/带隙/密度泛函理论Key words
Li-ion battery/cathode material/TiO2-B/passivated co-doping/insertion volta-ges/migration activation energies/band gap/density functional theory(DFT)分类
化学化工引用本文复制引用
庞可,孔令明,任瑞鹏,吕永康..共掺杂TiO2-B作为可充电锂离子电池负极材料的DFT+U分析[J].太原理工大学学报,2017,48(6):901-906,6.基金项目
国家自然科学基金资助项目(21406154) （21406154）
太原理工大学校青年基金资助项目(2012L041,2013T092) （2012L041,2013T092）
