A new model on cation distribution in cation-disordered Li1+xTM1-xO2 cathodes

doi:10.1016/j.ssi.2020.115341

	A new model on cation distribution in cation-disordered Li1+xTM1-xO2 cathodes
	Huang, Yang 1,3; Liu, Long 2; Zhu, Yuanyuan 3; Gao, Min 3; Zhang, Junrong 3
刊名	SOLID STATE IONICS
	2020-08-01
卷号	351 页码:9
ISSN号	0167-2738
DOI	10.1016/j.ssi.2020.115341
通讯作者	Gao, Min(gao.l.min@gmail.com) ; Zhang, Junrong(jrzhang@ihep.ac.cn)
英文摘要	The search for new materials that could improve the energy density of Li-ion batteries (LIB) is one of today's most challenging issues. Recently, cation-disordered lithium-excess metal oxides have emerged as a promising new class of cathode materials for LIB, due to their high reversible capacities and nice structural stability. However, a full structural model of the Li-transition metal (TM) sharing sublattice and the origin of short range ordering (SRO) of cations requires further investigation. In this work, we put forward a Monte Carlo strategy of building cation-disordered rocksalt material supercell models. The cations of Li1.0Ti0.5Ni0.5O2 (LTNO) are placed at the FCC sublattice sites with the constraint of Pauling's electroneutrality rule, instead of a random way. This constraint causes the Li-Ti and Ni-Ni clustering. Based on this model, we discussed the relationship between the SRO, the local distorting, the theoretical capacity and the order-disorder strengths. A unified understanding of these factors in cation-disordered materials may enable a better design of disordered-electrode materials with high capacity and high energy density.
资助项目	National Natural Science Foundation of China[11675195] ; National Natural Science Foundation of China[11605106] ; Key Research Program of Frontier Sciences, CAS[292016YQYKXJ00135] ; National Key Research and Development Program of China[2017YFA0403700]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000540664100002
内容类型	期刊论文
源URL	[http://119.78.100.138/handle/2HOD01W0/11472]
专题	中国科学院重庆绿色智能技术研究院
通讯作者	Gao, Min; Zhang, Junrong
作者单位	1.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 400714, Peoples R China 2.Qilu Univ Technol, Shandong Anal & Test Ctr, Shandong Acad Sci, Jinan 250014, Peoples R China 3.China Acad Sci CAS, Inst High Energy Phys IHEP, China Spallat Neutron Source CSNS, Dongguan 523803, Peoples R China
推荐引用方式 GB/T 7714	Huang, Yang,Liu, Long,Zhu, Yuanyuan,et al. A new model on cation distribution in cation-disordered Li1+xTM1-xO2 cathodes[J]. SOLID STATE IONICS,2020,351:9.
APA	Huang, Yang,Liu, Long,Zhu, Yuanyuan,Gao, Min,&Zhang, Junrong.(2020).A new model on cation distribution in cation-disordered Li1+xTM1-xO2 cathodes.SOLID STATE IONICS,351,9.
MLA	Huang, Yang,et al."A new model on cation distribution in cation-disordered Li1+xTM1-xO2 cathodes".SOLID STATE IONICS 351(2020):9.