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Electronic Structure of LiTi0.25Fe0.75SO4F Positive-Electrode Material for Lithium-Ion Battery
Author NameAffiliationE-mail
TAO Wei School of Chemistry and Chemical Engineering, Anhui University of Technology, Maanshan, Anhui 243002, China  
HUANG Yun School of Chemistry and Chemical Engineering, Anhui University of Technology, Maanshan, Anhui 243002, China  
YI Ting-Feng School of Chemistry and Chemical Engineering, Anhui University of Technology, Maanshan, Anhui 243002, China
Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials science, Heilongjiang University, Harbin 150080, China 		tfyihit@163.com 
XIE Ying Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials science, Heilongjiang University, Harbin 150080, China xieying@hlju.edu.cn 
Abstract: By using density functional theory plane-wave pseudo-potential technique (DFT-PW-PS), the electronic structures of LiFeSO4F and LiTi0.25Fe0.75SO4F cathode materials were calculated. The computational results indicated that after lithium was intercalated into the materials, the atomic populations of S, O and F atoms are changed slightly, and that the electrons are mainly filled on the 3d orbits of the transition metals, leading to the reduction of the transition metals and making the transition metals being as redox centers. In the intercalation states, ionic bonds were formed between lithium and oxygen (fluorine), while covalent bonds were formed between the transition metals (Ti and Fe) and oxygen (fluorine),and the covalency of the S-O bonds is the strongest. The results from the density of states (DOSs) suggested that both titanium and iron take a high spin arrangement; the band gaps for the two spin channels of LiFeSO4F are 2.88 and 2.29 eV, implying a rather poor electric conductivity; Ti doing will result in the disappearance of the band gap, enhancing significantly the electric conductivity of the cathode materials; As Ti-O and Ti-F bonds in LiTi0.25Fe0.75SO4F system are stronger than Fe-O and Fe-F bonds in pure phase, Ti doping cathode materials would have a much better structural stability.
Keywords: lithium-ion battery  cathode material  fluorosulfate  electronic structure  density functional theory
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TAO Wei,HUANG Yun,YI Ting-Feng,XIE Ying.Electronic Structure of LiTi0.25Fe0.75SO4F Positive-Electrode Material for Lithium-Ion Battery[J].Chinese Journal of Inorganic Chemistry,2017,33(3):429-434.
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Chinese Journal of Inorganic Chemistry