High capacity sodium-rich layered oxide cathode for sodium-ion batteries
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摘要
Sodium-ion batteries have attracted significant recent attention currently considering the limited available lithium resource. However, the energy density of sodium-ion batteries is still insufficient compared to lithium-ion batteries, mainly because of the unavailability of high-energy cathode materials. In this work, a novel sodium-rich layered oxide material(Na_2 MnO_3) is reported with a dynamical stability similar to that of the Li_2 MnO_3 structure and a high capacity of269.69 mA·h·g1, based on first-principles calculations. Sodium ion de-intercalation and anionic reaction processes are systematically investigated, in association with sodium ions migration phenomenon and structure stability during cycling of Nax MnO3(1 ≤ x ≤ 2). In addition, the charge compensation during the initial charging process is mainly contributed by oxygen, where the small differences of the energy barriers of the paths 2 c→4 h, 4 h→2 c, 4 h→4 h, 2 c→2 b, and 4 h→2 b indicate the reversible sodium ion occupancy in transitional metal and sodium layers. Moreover, the slow decrease of the elastic constants is a clear indication of the high cycle stability. These results provide a framework to exploit the potential of sodium-rich layered oxide, which may facilitate the development of high-performance electrode materials for sodium-ion batteries.
Sodium-ion batteries have attracted significant recent attention currently considering the limited available lithium resource. However, the energy density of sodium-ion batteries is still insufficient compared to lithium-ion batteries, mainly because of the unavailability of high-energy cathode materials. In this work, a novel sodium-rich layered oxide material(Na_2 MnO_3) is reported with a dynamical stability similar to that of the Li_2 MnO_3 structure and a high capacity of269.69 mA·h·g1, based on first-principles calculations. Sodium ion de-intercalation and anionic reaction processes are systematically investigated, in association with sodium ions migration phenomenon and structure stability during cycling of Nax MnO3(1 ≤ x ≤ 2). In addition, the charge compensation during the initial charging process is mainly contributed by oxygen, where the small differences of the energy barriers of the paths 2 c→4 h, 4 h→2 c, 4 h→4 h, 2 c→2 b, and 4 h→2 b indicate the reversible sodium ion occupancy in transitional metal and sodium layers. Moreover, the slow decrease of the elastic constants is a clear indication of the high cycle stability. These results provide a framework to exploit the potential of sodium-rich layered oxide, which may facilitate the development of high-performance electrode materials for sodium-ion batteries.
Sodium-ion batteries have attracted significant recent attention currently considering the limited available lithium resource. However, the energy density of sodium-ion batteries is still insufficient compared to lithium-ion batteries, mainly because of the unavailability of high-energy cathode materials. In this work, a novel sodium-rich layered oxide material(Na_2 MnO_3) is reported with a dynamical stability similar to that of the Li_2 MnO_3 structure and a high capacity of269.69 mA·h·g1, based on first-principles calculations. Sodium ion de-intercalation and anionic reaction processes are systematically investigated, in association with sodium ions migration phenomenon and structure stability during cycling of Nax MnO3(1 ≤ x ≤ 2). In addition, the charge compensation during the initial charging process is mainly contributed by oxygen, where the small differences of the energy barriers of the paths 2 c→4 h, 4 h→2 c, 4 h→4 h, 2 c→2 b, and 4 h→2 b indicate the reversible sodium ion occupancy in transitional metal and sodium layers. Moreover, the slow decrease of the elastic constants is a clear indication of the high cycle stability. These results provide a framework to exploit the potential of sodium-rich layered oxide, which may facilitate the development of high-performance electrode materials for sodium-ion batteries.
引文
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[2] Yoo E, Kim J, Hosono E, Zhou H S, Kudo T and Honma I 2008 Nano Lett. 8 2277
[3] Oyama N, Tatsuma T, Sato T and Sotomura T 1995 Nature 373 598
[4] Ji L, Rao M, Aloni S, Wang L, Cairns E J and Zhang Y 2011 Energy Environ. Sci. 4 5053
[5] Wang Y and Cao G 2008 Adv. Mater. 20 2251
[6] Hannan M, Lipu M, Hussain A and Mohamed A 2017 Renew. Sust.Energ. Rev. 78 834
[7] Horeh N B, Mousavi S and Shojaosadati S 2016 J. Power Sources 320257
[8] Ling S G, Guo J, Xiao R J and Chen L Q 2016 Chin. Phys. B 25 018208
[9] Slater M D, Kim D, Lee E and Johnson C S 2013 Adv. Funct. Mater.23 947
[10] Hao H, Liu Z, Zhao F, Geng Y and Sarkis J 2017 Resour. Policy 51 100
[11] Palomares V, Serras P, Villaluenga I, Hueso K B, Carretero-Gonz′alez J and Rojo T 2012 Energy Environ. Sci. 5 5884
[12] Ellis B L and Nazar L F 2012 Curr. Opin. Solid St. M. 16 168
[13] Pan H, Hu Y S and Chen L 2013 Energy Environ. Sci. 6 2338
[14] Wessells C D, Peddada S V, Huggins R A and Cui Y 2011 Nano Lett.11 5421
[15] Zheng Y, Zhou T, Zhang C, Mao J, Liu H and Guo Z 2016 Angew.Chem. Int. Ed. 55 3408
[16] Xie F, Zhang L, Su D, Jaroniec M and Qiao S Z 2017 Adv. Mater. 291700989
[17] Kim S W, Seo D H, Ma X, Ceder G and Kang K 2012 Adv. Energy Mater. 2 710
[18] Berthelot R, Carlier D and Delmas C 2011 Nat. Mater. 10 74
[19] Assadi M and KatayamaYoshida H 2017 Phys. Chem. Chem. Phys. 1923425
[20] Cao Y, Xiao L, Wang W, Choi D, Nie Z, Yu J, Saraf L V, Yang Z and Liu J 2011 Adv. Mater. 23 3155
[21] Li Y, Feng X, Cui S, Shi Q, Mi L and Chen W 2016 Cryst. Eng. Comm.18 3136
[22] Ding J J, Zhou Y N, Sun Q and Fu Z W 2012 Electrochem. Commun.22 85
[23] Yabuuchi N, Kajiyama M, Iwatate J, Nishikawa H, Hitomi S, Okuyama R, Usui R, Yamada Y and Komaba S 2012 Nat. Mater. 11 512
[24] Kee Y, Dimov N, Champet S, Gregory D H and Okada S 2016 Ionics22 2245
[25] Wang P F, You Y, Yin Y X and Guo Y G 2016 J. Mater. Chem. A 417660
[26] Yu H, Guo S, Zhu Y, Ishida M and Zhou H 2014 Chem. Commun. 50457
[27] Chen H, Hao Q, Zivkovic O, Hautier G, Du L S, Tang Y, Hu Y Y, Ma X, Grey C P and Ceder G 2013 Chem. Mater. 25 2777
[28] Kim D, Lee E, Slater M, Lu W, Rood S and Johnson C S 2012 Electrochem. Commun. 18 66
[29] Mu L Q, Hu Y S and Chen L Q 2015 Chin. Phys. B 24 038202
[30] Li F, Zhu Y E, Sheng J, Yang L, Zhang Y and Zhou Z 2017 J. Mater.Chem. A 5 25276
[31] Yabuuchi N, Takeuchi M, Komaba S, Ichikawa S, Ozaki T and Inamasu T 2016 Chem. Commun. 52 2051
[32] Freire M, Kosova N, Jordy C, Chateigner D, Lebedev O, Maignan A and Pralong V 2016 Nat. Mater. 15 173
[33] McCalla E, Sougrati M T, Rousse G, Berg E J, Abakumov A, Recham N, Ramesha K, Sathiya M, Dominko R and Van Tendeloo G 2015 J.Am. Chem. Soc. 137 4804
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[35] Yu H J, Ishikawa R, So Y G, Shibata N, Kudo T, Zhou H S and Ikuhara Y 2013 Angew. Chem. Int. Ed. 52 5969
[36] Yu H J and Zhou H S 2013 J. Phys. Chem. Lett. 4 1268
[37] Johnson C, Kim J, Lefief C, Li N, Vaughey J and Thackeray M 2004Electrochem. Commun. 6 1085
[38] Zuo Y, Li B, Jiang N, Chu W, Zhang H, Zou R and Xia D 2018 Adv.Mater. 30 1707255
[39] Xiao R, Li H and Chen L 2012 Chem. Mater. 24 4242
[40] Li B, Yan H, Zuo Y and Xia D 2017 Chem. Mater. 29 2811
[41] Zheng L, Wang H, Luo M, Wang G, Wang Z and Ouyang C 2018 Solid State Ionics 320 210
[42] Kresse G and Furthm¨uller J 1996 Comp. Mater. Sci. 6 15
[43] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[44] Liechtenstein A, Anisimov V and Zaanen J 1995 Phys. Rev. B 52 R5467
[45] Togo A and Tanaka I 2015 Scr. Mater. 108 1
[46] Henkelman G, Uberuaga B P and J′onsson H 2000 J. Chem. Phys. 1139901
[47] Henkelman G, Arnaldsson A and J′onsson H 2006 Comp. Mater. Sci.36 354
[48] Yang J H, Song S, Du S, Gao H J and Yakobson B I 2017 J. Phys.Chem. Lett. 8 4594
[49] Aydinol M, Kohan A, Ceder G, Cho K and Joannopoulos J 1997 Phys.Rev. B 56 1354
[50] Okamoto Y 2011 J. Electrochem. Soc. 159 A152
[51] Koyama Y, Tanaka I, Nagao M and Kanno R 2009 J. Power Sources189 798