First-Principles Study: Tuning the Redox Behavior of Lithium-Rich   Layered Oxides by Chlorine Doping

doi:10.1021/acs.jpcc.7b01168

CORC > 北京大学 > 工学院

	First-Principles Study: Tuning the Redox Behavior of Lithium-Rich Layered Oxides by Chlorine Doping
	Yan, Huijun ; Li, Biao ; Yu, Zhen ; Chu, Wangsheng ; Xia, Dingguo
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2017
关键词	HIGH-PRESSURE SYNTHESIS MINIMUM ENERGY PATHS ELASTIC BAND METHOD LI-ION BATTERIES CATHODE MATERIALS ELECTROCHEMICAL PERFORMANCE ELECTRONIC-STRUCTURE ANIONIC REDOX METAL-OXIDES RECHARGEABLE BATTERIES
DOI	10.1021/acs.jpcc.7b01168
英文摘要	Lithium-rich layered oxides (LLOs) are promising cathode materials for next-generation lithium ion batteries with high energy density. However, the charge cutoff potential of 4:8 V constrains seriously the actual application of LLOs. Herein, using density functional theory (DFT) calculation, we investigated the tuning mechanism of chlorine doping on the redox potential and redox process in LLOs. The results showed that chlorine doping can decrease the charge potential, modulate the-ratio of two redox couples of cation and anion, and lower the band gap of LLOs. These tunings were beneficial for the modification of the safety,, cycling stability, and voltage decay of LLOs materials. This work opens up a new route in terms of performance improvement via tuning of redox behavior based on deep understanding of anion doping mechanism.; New Energy Project for Electric Vehicle of the National Key Research and Development Program [2016YFB0100200]; National Natural Science Foundation of China [51671004]; SCI(E); ARTICLE; 13; 7155-7163; 121
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/474074]
专题	工学院
推荐引用方式 GB/T 7714	Yan, Huijun,Li, Biao,Yu, Zhen,et al. First-Principles Study: Tuning the Redox Behavior of Lithium-Rich Layered Oxides by Chlorine Doping[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017.
APA	Yan, Huijun,Li, Biao,Yu, Zhen,Chu, Wangsheng,&Xia, Dingguo.(2017).First-Principles Study: Tuning the Redox Behavior of Lithium-Rich Layered Oxides by Chlorine Doping.JOURNAL OF PHYSICAL CHEMISTRY C.
MLA	Yan, Huijun,et al."First-Principles Study: Tuning the Redox Behavior of Lithium-Rich Layered Oxides by Chlorine Doping".JOURNAL OF PHYSICAL CHEMISTRY C (2017).