First-principles studies of cation-doped spinel LiMn2O4 for lithium ion batteries
文献类型：期刊论文
| 作者 | Shi, SQ ; Wang, DS ; Meng, S ; Chen, LQ ; Huang, XJ |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2003 |
| 卷号 | 67期号:11 |
| 关键词 | INITIO MOLECULAR-DYNAMICS AB-INITIO LI-BATTERIES TRANSITION OXIDES PSEUDOPOTENTIALS INTERCALATION PREDICTION VOLTAGE LIXCOO2 |
| ISSN号 | 1098-0121 |
| 通讯作者 | Shi, SQ: Chinese Acad Sci, Inst Phys, Nanoscale Phys & Devices Lab, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | The electronic structure of Cr-doped LiMn2O4 spinels was investigated from first principles. It was found that the structure of material is more favorable in total energy when the doping chromium atoms are dispersed in LiMn2O4. With increasing Cr dopant, more electrons are transferred to the oxygen while the positive valence states of Mn atoms are less affected. Consequently, the doping Cr ions possess a higher valence than Mn in LiMn2O4, agreeing qualitatively with previous experimental results. By combining first-principles methods with basic thermodynamics, average intercalation voltages of this doped system have been calculated. It was found that both the value of the calculated intercalation voltages and their varying trend with increasing Cr dopant are consistent with the experimental facts. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38240]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Shi, SQ,Wang, DS,Meng, S,et al. First-principles studies of cation-doped spinel LiMn2O4 for lithium ion batteries[J]. PHYSICAL REVIEW B,2003,67(11). |
| APA | Shi, SQ,Wang, DS,Meng, S,Chen, LQ,&Huang, XJ.(2003).First-principles studies of cation-doped spinel LiMn2O4 for lithium ion batteries.PHYSICAL REVIEW B,67(11). |
| MLA | Shi, SQ,et al."First-principles studies of cation-doped spinel LiMn2O4 for lithium ion batteries".PHYSICAL REVIEW B 67.11(2003). |
入库方式： OAI收割
来源：物理研究所
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