Insights into Changes of Lattice and Electronic Structure Associated with Electrochemistry of Li2CoSiO4 Polymorphs
文献类型：期刊论文
| 作者 | Zhang, Caixia ; Chen, Zhenlian ; Zeng, Yongzhi ; Zhang, Zhifeng ; Li, Jun |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2014 |
| 卷号 | 118期号:14页码:7351 |
| 中文摘要 | First-principles calculations combined with XRD simulations are performed to systematically study crystal structures, bonding characteristics and electronic structures of LixCoSiO4 (x = 2.0, 1.5, 1.0) polymorphs with symmetries Pmn2(1)-DP and Pbn2(1). The calculated average voltages by lithium extraction agree well with available experiments. Coat tetrahedron is the key structural unit to track the process of delithiation. The oxidation of CoO4 tetrahedron results in a special pattern of bonding characteristic, which corresponds to spin ordering and may be observable in XRD spectra according to simulation. We find delithiated phases are intrinsic Mott insulators, electronic band gaps change from Mott-Hubbard-type to charge-transfer-type during lithium removing. The swapping of near-gap states is associated with the contraction of the oxidized CoO4 units, indicating Peierls distortions that may be the physical origin of capacity degrading of Co-silicate chemistry. |
| 公开日期 | 2015-09-20 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/11880]  |
| 专题 | 宁波材料技术与工程研究所_2014专题 |
| 推荐引用方式 GB/T 7714 | Zhang, Caixia,Chen, Zhenlian,Zeng, Yongzhi,et al. Insights into Changes of Lattice and Electronic Structure Associated with Electrochemistry of Li2CoSiO4 Polymorphs[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2014,118(14):7351. |
| APA | Zhang, Caixia,Chen, Zhenlian,Zeng, Yongzhi,Zhang, Zhifeng,&Li, Jun.(2014).Insights into Changes of Lattice and Electronic Structure Associated with Electrochemistry of Li2CoSiO4 Polymorphs.JOURNAL OF PHYSICAL CHEMISTRY C,118(14),7351. |
| MLA | Zhang, Caixia,et al."Insights into Changes of Lattice and Electronic Structure Associated with Electrochemistry of Li2CoSiO4 Polymorphs".JOURNAL OF PHYSICAL CHEMISTRY C 118.14(2014):7351. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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