CAS OpenIR
Study on Lithium Insertion in Lepidocrocite and ,λ-MnO2 Type TiO2: A First-Principles Prediction
Liu Yahui1; Wu Jingyi2; Zhao Wei1; Chu Jinglong1; Qi Tao1
2013
Source Publication中国化学:英文版
ISSN1001-604X
Volume000Issue:010Pages:1257
AbstractTiO2 is a latent anode material for rechargeable lithium batteries. Our simulation models, basing lepidocrocite and 2-MnO2 type TiO2 were investigated by density functional theory (DFT). The key issues are focused on the lithium insertion sites, electronic structures, and the conducting paths of Li+ ions. Our calculated data indicate the calculated voltage of 2-MnO2 type TiO2 is higher than that of lepidocrocite type TiO2. The Li+ ion migration energy barrier of lepidocroeite type YiO2 along the 1 0 0 direction (0.45 eV) is lower than that of along the 110 direction (0.57 eV). The energy barriers of 2-MnO2 type TiO2 to move a Li+ ion among the adjacent embedded sites (16c or 8a sites) is 0.68 eV.
Keyword二氧化锰 二氧化钛 纤铁矿 第一原理 嵌锂 预测 可充电锂电池 密度泛函理论
Language英语
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/44028
Collection中国科学院过程工程研究所
Affiliation1.中国科学院过程工程研究所
2.中国科学院高能物理研究所
First Author Affilication中国科学院过程工程研究所
Recommended Citation
GB/T 7714
Liu Yahui,Wu Jingyi,Zhao Wei,等. Study on Lithium Insertion in Lepidocrocite and ,λ-MnO2 Type TiO2: A First-Principles Prediction[J]. 中国化学:英文版,2013,000(010):1257.
APA Liu Yahui,Wu Jingyi,Zhao Wei,Chu Jinglong,&Qi Tao.(2013).Study on Lithium Insertion in Lepidocrocite and ,λ-MnO2 Type TiO2: A First-Principles Prediction.中国化学:英文版,000(010),1257.
MLA Liu Yahui,et al."Study on Lithium Insertion in Lepidocrocite and ,λ-MnO2 Type TiO2: A First-Principles Prediction".中国化学:英文版 000.010(2013):1257.
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