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许桂贵、黄志高等老师论文近期在Solid State Ionics发表

来源:澳门威斯尼斯人娱乐网 时间:2015-10-28浏览:623

Guigui Xu, Kehua Zhong, Jian-Min Zhang, Zhigao Huang, First-principles study of structural, electronic and Li-ion diffusion properties of N-doped LiFePO4 (010) surface, Solid State Ionics 281, 1-5 (2015).

官网链接:http://dx.doi.org/10.1016/j.ssi.2015.08.013

Abstract

The structural, electronic and Li-ion diffusion properties of N-doped LiFePO4 (010) surface have been investigated by first-principles calculation under the DFT + U framework. The calculated results show that the substitution of nitrogen for oxygen on the (010) surface of the LiFePO4 is energetically favored and N-substitution can significantly decrease the band gap of the LiFePO4, indicating better electronic conductive properties. The nudged elastic band (NEB) method is used to calculate the activation energy for Li-ion diffusion. It is found that for pure LiFePO4 (010) surface high intrinsic activation energy of Li-ion diffusion retards fast Li transport. However, this energy barrier can be effectively reduced by nitrogen surface modification. Our results imply that N doping on the LiFePO4 (010) surface could improve its electron conductivity and ion diffusion properties.

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