First-Principles Investigations on the Na2MnPO4F as a Cathode Material for Na-Ion Batteries

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	First-Principles Investigations on the Na2MnPO4F as a Cathode Material for Na-Ion Batteries
	Zheng, Y. ; Zhang, P. ; Wu, S. Q. ; Wen, Y. H. ; Zhu, Z. Z. ; Yang, Y. ; Yang Y(杨勇)
刊名	http://dx.doi.org/10.1149/2.127306jes
	2013
关键词	TOTAL-ENERGY CALCULATIONS MIXED ANIONIC FRAMEWORK WAVE BASIS-SET AB-INITIO SODIUM-ION ELECTROCHEMICAL INTERCALATION RECHARGEABLE BATTERIES CRYSTAL-STRUCTURE LITHIUM VOLTAGE
英文摘要	National 973 Program of China [2011CB935903]; National Natural Science Foundation of China [21233004, 11004165]; A new type of polyanion-based cathode material for rechargeable Na-ion batteries has been explored recently based on Na2MnPO4F in an attempt to raise the discharge voltage and the energy density. In this work, the structural and electronic properties of crystalline NaxMnPO4F (x = 2.0, 1.5, 10, 0.0) have been investigated by using density functional theory (DFT) within the GGA+U framework. Two energetically stable intermediate phases, i.e., Na1.5MnPO4F and NaMnPO4F are found. Their electrochemical properties, together with those of the fully Na extracted product MnPO4F, are studied in order to analyze the Na-ion intercalation/deintercalation process. Furthermore, the average deintercalation voltages have been calculated and compared with available theoretical and experimental results. (C) 2013 The Electrochemical Society. All rights reserved.
语种	英语
出版者	ELECTROCHEMICAL SOC INC
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88770]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zheng, Y.,Zhang, P.,Wu, S. Q.,et al. First-Principles Investigations on the Na2MnPO4F as a Cathode Material for Na-Ion Batteries[J]. http://dx.doi.org/10.1149/2.127306jes,2013.
APA	Zheng, Y..,Zhang, P..,Wu, S. Q..,Wen, Y. H..,Zhu, Z. Z..,...&杨勇.(2013).First-Principles Investigations on the Na2MnPO4F as a Cathode Material for Na-Ion Batteries.http://dx.doi.org/10.1149/2.127306jes.
MLA	Zheng, Y.,et al."First-Principles Investigations on the Na2MnPO4F as a Cathode Material for Na-Ion Batteries".http://dx.doi.org/10.1149/2.127306jes (2013).