Crystal and electronic structures of lithium fluorosulphate based materials for lithium-ion batteries

被引：24

作者：

Ramzan, M. ^{[1
]}

Lebegue, S. ^{[2
]}

Ahuja, R. ^{[1
,3
]}

机构：

[1] Uppsala Univ, Dept Phys & Mat Sci, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden

[2] Nancy Univ, Inst Jean Barriol, Lab CRM2, CNRS,UMR 7036, F-54506 Vandoeuvre Les Nancy, France

[3] Royal Inst Technol KTH, Dept Mat & Engn, SE-10044 Stockholm, Sweden

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 12期

关键词：

GENERALIZED GRADIENT APPROXIMATION; AUGMENTED-WAVE METHOD; ROOM-TEMPERATURE; ENERGY; LIXFEPO4; LIFEPO4; DENSITY; CATHODE;

D O I：

10.1103/PhysRevB.82.125101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

By means of ab initio calculations, we study the electronic structure of LiFeSO4F, which has been shown recently [N. Recham et al., Nature Mater. 9, 68 (2010)] to be an excellent material as a cathode for lithium-ion batteries. We have obtained the crystal structure of FeSO4F, which was not completely determined experimentally, and compare the one of LiFeSO4F to available experimental values, resolving the issue about the position of the Li ion. Our calculated intercalation voltage (3.69 V) is found to be in excellent agreement with experiments. Finally, we have studied LiCoSO4F and LiNiSO4F, which are found to share a similar crystal structure with LiFeSO4F.

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页数：5

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共 29 条

[1] The future of energy supply: Challenges and opportunities [J].

Armaroli, Nicola ;

Balzani, Vincenzo .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (1-2) :52-66

[2] Structure and electrochemical properties of novel mixed Li(Fe1-xMx)SO4F (M = Co, Ni, Mn) phases fabricated by low temperature ionothermal synthesis [J].

Barpanda, Prabeer ;

Recham, Nadir ;

Chotard, Jean-Noel ;

Djellab, Karim ;

Walker, Wesley ;

Armand, Michel ;

Tarascon, Jean-Marie .

JOURNAL OF MATERIALS CHEMISTRY, 2010, 20 (09) :1659-1668

[3] Implementation of the projector augmented-wave LDA+U method:: Application to the electronic structure of NiO [J].

Bengone, O ;

Alouani, M ;

Blöchl, P ;

Hugel, J .

PHYSICAL REVIEW B, 2000, 62 (24) :16392-16401

[4] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[5] Application of first-principles calculations to the design of rechargeable Li-batteries [J].

Ceder, G ;

Aydinol, MK ;

Kohan, AF .

COMPUTATIONAL MATERIALS SCIENCE, 1997, 8 (1-2) :161-169

[6] Reducing carbon in LiFePO4/C composite electrodes to maximize specific energy, volumetric energy, and tap density [J].

Chen, ZH ;

Dahn, JR .

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2002, 149 (09) :A1184-A1189

[7] The existence of a temperature-driven solid solution in LixFePO4 for 0 ≤ x ≤ 1 [J].

Delacourt, C ;

Poizot, P ;

Tarascon, JM ;

Masquelier, C .

NATURE MATERIALS, 2005, 4 (03) :254-260

[8] Lithium deintercalation in LiFePO4 nanoparticles via a domino-cascade model [J].

Delmas, C. ;

Maccario, M. ;

Croguennec, L. ;

Le Cras, F. ;

Weill, F. .

NATURE MATERIALS, 2008, 7 (08) :665-671

[9] A multifunctional 3.5 V iron-based phosphate cathode for rechargeable batteries [J].

Ellis, B. L. ;

Makahnouk, W. R. M. ;

Makimura, Y. ;

Toghill, K. ;

Nazar, L. F. .

NATURE MATERIALS, 2007, 6 (10) :749-753

[10] Small polaron hopping in LixFePO4 solid solutions:: Coupled lithium-ion and electron mobility [J].

Ellis, Brian ;

Perry, Laura K. ;

Ryan, Dominic H. ;

Nazar, L. F. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (35) :11416-11422