Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery

被引：239

作者：

Kim, Heejin ^{[2
]}

Kim, Dong Jun ^{[1
]}

Seo, Dong-Hwa ^{[3
]}

Yeom, Min Sun ^{[4
]}

Kang, Kisuk ^{[3
]}

Kim, Do Kyung ^{[1
]}

Jung, Yousung ^{[2
]}

机构：

[1] Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Taejon 305701, South Korea

[2] Korea Adv Inst Sci & Technol, Grad Sch EEWS WCU, Taejon 305701, South Korea

[3] Seoul Natl Univ, Dept Mat Sci & Engn, Seoul 151742, South Korea

[4] KISTI, SMB Knowledge Support Ctr, Ind Supercomp Dept, Taejon 305806, South Korea

来源：

CHEMISTRY OF MATERIALS | 2012年 / 24卷 / 06期

关键词：

sodium ion batteries; density functional theory; sodium manganese oxide; insertion/deinsertion mechanism; Jahn-Teller distortion; ELECTROCHEMICAL PROPERTIES; LITHIUM INTERCALATION; ELECTRODE MATERIALS; POSITIVE ELECTRODE; MANGANESE OXIDES; STABILITY; INSERTION; VOLTAGE; CATHODE; SPINEL;

D O I：

10.1021/cm300065y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The Na0.44MnO2 structure is a promising cathode material for sodium ion batteries due to a high capacity (similar to 130 mAh/g) and good cycle performance. In this work, we present the results of density functional theory (DFT) calculations on the structural and electrochemical properties of Na0.44MnO2, combined with experiments. Seven intermediate phases and the two-phase reactions among them were found, where the calculated voltage profile agreed well with experiments. We found that the S-shaped tunnel is not empty in the deintercalated Na0.22MnO2 structure but has a partial occupancy of sodium ions. The new sodium sites were found in a limited sodium composition range (x = 0.44-0.55) which is attributed to the electrostatic interactions between sodium ions and manganese atoms. The asymmetric lattice evolution in Na0.44MnO2 as a function of sodium insertion/deinsertion is shown to be due to the Jahn-Teller effects. On the basis of this interpretation, we suggest that the Cr substitution will reduce the volume change significantly.

引用

页码：1205 / 1211

页数：7

共 47 条

[21]

Komaba S., 2010, ECS M ABSTR, V1003, P793

[22] Electrochemical intercalation activity of layered NaCrO2 vs. LiCrO2 [J].

Komaba, Shinichi ;

Takei, Chikara ;

Nakayama, Tetsuri ;

Ogata, Atsushi ;

Yabuuchi, Naoaki .

ELECTROCHEMISTRY COMMUNICATIONS, 2010, 12 (03) :355-358

[23] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[24] Coupled Commensurate Cation and Charge Modulation in the Tunneled Structure, Na0.40(2)Mno2 [J].

Kruk, Izabela ;

Zajdel, Pawel ;

van Beek, Wouter ;

Bakaimi, Ioanna ;

Lappas, Alexandros ;

Stock, Chris ;

Green, Mark A. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (35) :13950-13956

[25]

Malik R, 2011, NAT MATER, V10, P587, DOI [10.1038/nmat3065, 10.1038/NMAT3065]

[26] Ab initio study of sodium ordering in Na0.75CoO2 and its relation to Co3+/Co4+ charge ordering -: art. no. 172103 [J].

Meng, YS ;

Van der Ven, A ;

Chan, MKY ;

Ceder, G .

PHYSICAL REVIEW B, 2005, 72 (17)

[27] VESTA:: a three-dimensional visualization system for electronic and structural analysis [J].

Momma, Koichi ;

Izumi, Fujio .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2008, 41 :653-658

[28] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

[29] STRUCTURE OF NA4MN4TI5O18 [J].

MUMME, WG .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1968, B 24 :1114-&

[30] Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials [J].

Ong, Shyue Ping ;

Chevrier, Vincent L. ;

Hautier, Geoffroy ;

Jain, Anubhav ;

Moore, Charles ;

Kim, Sangtae ;

Ma, Xiaohua ;

Ceder, Gerbrand .

ENERGY & ENVIRONMENTAL SCIENCE, 2011, 4 (09) :3680-3688

← 1 2 3 4 5 →