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The electronic structures of pure and Mn-doped LiFePO4 are studied using density functional theory (DFT). The results demonstrate that the pure LiFePO4 has a band gap of 0.725 eV, while the 25% Mn doped LiFe0.75Mn0.25PO4 has the smallest band gap (0.469 eV), and the weakest FeO and LiO bond, which indicates that the electronic conductivity and the ionic conductivity of the doped LiFePO4 are improved due to doping. On the other hand, the experimental results also show that the LiFe0.75Mn0.25PO4 has the best electrochemical performance and it delivers a very high capacity of 158 mAh? g-1 and a high energy density of 551 Whkg-1.
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Keywords:
- LiFePO4 /
- Li-ion batteries /
- first principles /
- density functional theory
[1] Padhi A K, Nanjundaswamy K S, Goodenough J B 1997 J. Electrochem. Soc. 14 1188
[2] Shin H C, Nam K W, Chang W Y 2011 Electrochem. Acta 56 1182
[3] Huang F, Liu Y, Lei Y, Fan L X 2010 J. Wuhan Univ. Sci. Technol. 33 532 (in Chinese) [黄峰, 刘芸, 雷艳, 范丽霞 2010 武汉科技大学学报 33 532]
[4] Liu H, Feng Y, Wang Z H, Wang K, Xie J Y 2008 Powder Technol. 184 313
[5] Jin S F, Han E S, Liu J Y, Zhang J P 2011 Chin. J. Powder Sources 35 263 (in Chinese) [靳素芳, 韩恩山, 刘吉云, 张俊平 2011 电源技术 35 263]
[6] Ren Z G, Qu M Z, Yu Z L 2010 J. Inorg. Mater. 25 230 (in Chinese) [任兆刚, 瞿美臻, 于作龙 2010 无机材料学报 25 230]
[7] Long Y F, Wang F, Lü X Y, Yang K D, Wen Y X 2011 J. Inorg. Mater. 26 625 (in Chinese) [龙云飞, 王凡, 吕小艳, 杨克迪, 文衍宣 2011 无机材料学报 26 625]
[8] Zhang W K, Hu Y L, Tao X Y, Huang H, Gan Y P, Wang C T 2010 J. Phys. Chem. Solids 71 1196
[9] Xin X G, Chen X, Zhou J J, Shi S Q 2011 Acta Phys. Sin. 60 028201 (in Chinese) [忻晓桂, 陈香, 周晶晶, 施思齐 2011 60 028201]
[10] Hou X H, Hu S J 2010 Chin. Sci. Bull. 55 3222
[11] Liu Z J, Huang X J, Wang D S 2008 Solid State Commun. 147 505
[12] Xu F W, Xue W D, Su R, Wang M X 2008 J. Sichuan Normal Univ. (Nat. Sci.) 31 224 [许芳伟, 薛卫东, 苏荣, 王明玺 2008 四川师范大学学报 (自然科学版) 31 224]
[13] Liu H, Xie J Y 2009 J. Mater. Process. Technol. 209 477
[14] Oh S M, Oh S W, Yoon C S, Scrosati B, Amine K, Sun Y K 2010 Adv. Funct. Mater. 20 3260
[15] Li G H, Azuma H, Tohda M 2002 Electrochem. Solid-State Lett. A 5 135
[16] Xu J, Chen G 2010 Physica B 405 803
[17] Ouyang C Y, Wang D Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2006 Chin. Phys. Lett. 23 61
[18] Yamada A, Chung S C, Hinokuma K 2001 J. Electrochem. Soc. 148 A224
[19] Zhang H, Tang Y H, Zhou W W, Li P J, Shi S Q 2010 Acta Phys. Sin. 59 5135 (in Chinese) [张华, 唐元昊, 周薇薇, 李沛娟, 施思齐 2010 59 5135]
[20] Gao F, Tang Z Y 2008 Electrochem. Acta 53 5071
[21] Chen C H, Liu J, Amine K 2001 J. Power Sources 96 321
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[1] Padhi A K, Nanjundaswamy K S, Goodenough J B 1997 J. Electrochem. Soc. 14 1188
[2] Shin H C, Nam K W, Chang W Y 2011 Electrochem. Acta 56 1182
[3] Huang F, Liu Y, Lei Y, Fan L X 2010 J. Wuhan Univ. Sci. Technol. 33 532 (in Chinese) [黄峰, 刘芸, 雷艳, 范丽霞 2010 武汉科技大学学报 33 532]
[4] Liu H, Feng Y, Wang Z H, Wang K, Xie J Y 2008 Powder Technol. 184 313
[5] Jin S F, Han E S, Liu J Y, Zhang J P 2011 Chin. J. Powder Sources 35 263 (in Chinese) [靳素芳, 韩恩山, 刘吉云, 张俊平 2011 电源技术 35 263]
[6] Ren Z G, Qu M Z, Yu Z L 2010 J. Inorg. Mater. 25 230 (in Chinese) [任兆刚, 瞿美臻, 于作龙 2010 无机材料学报 25 230]
[7] Long Y F, Wang F, Lü X Y, Yang K D, Wen Y X 2011 J. Inorg. Mater. 26 625 (in Chinese) [龙云飞, 王凡, 吕小艳, 杨克迪, 文衍宣 2011 无机材料学报 26 625]
[8] Zhang W K, Hu Y L, Tao X Y, Huang H, Gan Y P, Wang C T 2010 J. Phys. Chem. Solids 71 1196
[9] Xin X G, Chen X, Zhou J J, Shi S Q 2011 Acta Phys. Sin. 60 028201 (in Chinese) [忻晓桂, 陈香, 周晶晶, 施思齐 2011 60 028201]
[10] Hou X H, Hu S J 2010 Chin. Sci. Bull. 55 3222
[11] Liu Z J, Huang X J, Wang D S 2008 Solid State Commun. 147 505
[12] Xu F W, Xue W D, Su R, Wang M X 2008 J. Sichuan Normal Univ. (Nat. Sci.) 31 224 [许芳伟, 薛卫东, 苏荣, 王明玺 2008 四川师范大学学报 (自然科学版) 31 224]
[13] Liu H, Xie J Y 2009 J. Mater. Process. Technol. 209 477
[14] Oh S M, Oh S W, Yoon C S, Scrosati B, Amine K, Sun Y K 2010 Adv. Funct. Mater. 20 3260
[15] Li G H, Azuma H, Tohda M 2002 Electrochem. Solid-State Lett. A 5 135
[16] Xu J, Chen G 2010 Physica B 405 803
[17] Ouyang C Y, Wang D Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2006 Chin. Phys. Lett. 23 61
[18] Yamada A, Chung S C, Hinokuma K 2001 J. Electrochem. Soc. 148 A224
[19] Zhang H, Tang Y H, Zhou W W, Li P J, Shi S Q 2010 Acta Phys. Sin. 59 5135 (in Chinese) [张华, 唐元昊, 周薇薇, 李沛娟, 施思齐 2010 59 5135]
[20] Gao F, Tang Z Y 2008 Electrochem. Acta 53 5071
[21] Chen C H, Liu J, Amine K 2001 J. Power Sources 96 321
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