期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 5, 期 28, 页码 14611-14618出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7ta02532g
关键词
-
资金
- USTC
- China Scholarship Council [201506340115]
- National Natural Science Foundation of China [11374272, 11574284]
- Collaborative Innovation Center of Suzhou Nano Science and Technology
- 111 Project [B13027]
- USTC Qian-Ren B (1000-Talents Program B) fund
- Supercomputing Center of the USTC
- US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-07CH11358]
- National Key Research Program of China [2016YFA0202601]
- Natural Science Foundation of the Fujian Province of China [2015J01030]
- Fundamental Research Funds for the Central Universities [20720150034]
Herein we present a network generation scheme to explore the structural diversity of LiFePO4, which is an important cathode material in Li-ion batteries. With our scheme, networks of Fe and P atoms were initially constructed as the backbone structures using structural motifs for the FePx and FePx configurations, obtained from existing structural databases. Then, O atoms were added, resulting in the formation of PO4 tetrahedra and different types of Fe-O polyhedra. Finally, Li atoms were inserted into the vacancies within the generated FePO4 structures. We searched structures with FeO4, FeO5, or FeO6 polyhedra (unit cell with sizes of up to 4 formula units) and obtained similar to 8 times more low-energy structures through our database than through existing databases. Furthermore, using our more comprehensive structural database, we unveiled a number of rules for identifying low-energy structures. These improved results complement the existing databases and are valuable for further research on structural transformations in similar materials by changing lithium or sodium cation populations.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据