钒
兴奋剂
锂(药物)
扩散
扩散阻挡层
材料科学
磷酸钒锂电池
离子
热扩散率
电化学
阴极
化学
无机化学
化学物理
物理化学
纳米技术
热力学
光电子学
电极
医学
物理
有机化学
图层(电子)
内分泌学
作者
Huey-Wen Lin,Yanwei Wen,Chenxi Zhang,Lulu Zhang,Yunhui Huang,Bin Shan,Rong Chen
标识
DOI:10.1016/j.ssc.2012.03.027
摘要
Recent experiments showed beneficial influence of vanadium doping on the electrochemical performance of lithium iron phosphate (LiFePO4) cathode materials. First-principles calculations have been performed to investigate the stability, electronic structure and lithium diffusivity of vanadium-doped LiFePO4 and to elucidate the origin of such improvement. It is found that vanadium prefers occupying Fe sites and leads to additional density of states within the intrinsic bandgap. By the nudged elastic band method, we show that the barrier of Li ions diffusion along the one dimensional channel in both LiFePO4 and FePO4 phases can be effectively reduced by vanadium doping. Structural analysis shows the lower diffusion barrier ties closely to a volumetric expansion of the diffusion channel.
科研通智能强力驱动
Strongly Powered by AbleSci AI