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Chin. Phys. B, 2020, Vol. 29(2): 028801    DOI: 10.1088/1674-1056/ab65ba
Special Issue: TOPICAL REVIEW — Advanced calculation & characterization of energy storage materials & devices at multiple scale
TOPICAL REVIEW—Advanced calculation & characterization of energy storage materials & devices at multiple scale Prev   Next  

Advanced characterization and calculation methods for rechargeable battery materials in multiple scales

Xin-Yan Li(李欣岩)1,2, Su-Ting Weng(翁素婷)1,2, Lin Gu(谷林)1,2,3
1 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China;
3 Songshan Lake Materials Laboratory, Dongguan 523808, China
Abstract  The structure-activity relationship of functional materials is an everlasting and desirable research question for material science researchers, where characterization and calculation tools are the keys to deciphering this intricate relationship. Here, we choose rechargeable battery materials as an example and introduce the most representative advanced characterization and calculation methods in four different scales: real space, energy, momentum space, and time. Current research methods to study battery material structure, energy level transition, dispersion relations of phonons and electrons, and time-resolved evolution are reviewed. From different views, various expression forms of structure and electronic structure are presented to understand the reaction processes and electrochemical mechanisms comprehensively in battery systems. According to the summary of the present battery research, the challenges and perspectives of advanced characterization and calculation techniques for the field of rechargeable batteries are further discussed.
Keywords:  rechargeable batteries      advanced characterization and calculation      multiple scales  
Received:  01 November 2019      Revised:  02 December 2019      Accepted manuscript online: 
PACS:  88.80.ff (Batteries)  
  82.45.Fk (Electrodes)  
  68.37.Ma (Scanning transmission electron microscopy (STEM))  
  61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling)  
Corresponding Authors:  Lin Gu     E-mail:  l.gu@iphy.ac.cn

Cite this article: 

Xin-Yan Li(李欣岩), Su-Ting Weng(翁素婷), Lin Gu(谷林) Advanced characterization and calculation methods for rechargeable battery materials in multiple scales 2020 Chin. Phys. B 29 028801

[1] Kim T, Song W, Son D Y, Ono L K and Qi Y 2019 J. Mater. Chem. A 7 2942
[2] Winter M, Barnett B and Xu K 2018 Chem. Rev. 118 11433
[3] Armand M and Tarascon J M 2008 Nature 451 652
[4] Shadike Z, Zhao E, Zhou Y N, Yu X, Yang Y, Hu E, Bak S, Gu L and Yang X Q 2018 Adv. Energy Mater. 8 1702588
[5] Grey C P and Tarascon J M 2017 Nat. Mater 16 45
[6] Xiang J, Yang L, Yuan L, Yuan K, Zhang Y, Huang Y, Lin J, Pan F and Huang Y 2019 Joule 3 2334
[7] Wu Y, Huang H B, Feng Y, Wu Z S and Yu Y 2019 Adv. Mater. 31 e1901414
[8] Manthiram A, Fu Y, Chung S H, Zu C and Su Y S 2014 Chem. Rev. 114 11751
[9] Zhu H, Huang Y, Zhu H, Wang L, Lan S, Xia X and Liu Q 2019 Small Methods 1900223
[10] Liu D, Shadike Z, Lin R, Qian K, Li H, Li K, Wang S, Yu Q, Liu M, Ganapathy S, Qin X, Yang Q H, Wagemaker M, Kang F, Yang X Q and Li B 2019 Adv. Mater. 31 1806620
[11] Lu J, Wu T and Amine K 2017 Nat. Energy 2 17011
[12] Golozar M, Hovington P, Paolella A, Bessette S, Lagace M, Bouchard P, Demers H, Gauvin R and Zaghib K 2018 Nano Lett. 18 7583
[13] Zheng H, Xiao D, Li X, Liu Y, Wu Y, Wang J, Jiang K, Chen C, Gu L, Wei X, Hu Y S, Chen Q and Li H 2014 Nano Lett. 14 4245
[14] Zhang J, Zhang M, Qiu L, Zeng Y, Chen J, Zhu C, Yu Y and Zhu Z 2019 J. Mater. Chem. A 7 19045
[15] Liu Y, Kou W, Li X, Huang C, Shui R and He G 2019 Small 15 e1902431
[16] Landa Medrano I, Sorrentino A, Stievano L, Ruiz de Larramendi I, Pereiro E, Lezama L, Rojo T and Tonti D 2017 Nano Energy 37 224
[17] Pereiro E, Nicolas J, Ferrer S and Howells M R 2009 J. Synchrotron Radiat 16 505
[18] Zuo P and Zhao Y P 2015 Phys. Chem. Chem. Phys. 17 287
[19] Hu J M, Wang B, Ji Y, Yang T, Cheng X, Wang Y and Chen L Q 2017 ACS Appl. Mater Interfaces 9 33341
[20] Zhang H W, Liu Z, Liang L, Chen L, Qi Y, Harris S J, Lu P and Chen L Q 2014 ECS Transactions 61 1
[21] Guo G, Long B, Cheng B, Zhou S, Xu P and Cao B 2010 J. Power Sources 195 2393
[22] Bower A F and Guduru P 2012 Modell. Simul. Mater. Sci. Eng. 20 045004
[23] Vijayaraghavan V, Shui L, Garg A, Peng X and Singh V P 2019 Eng. Comput. 35 115
[24] Xu R and Zhao K 2018 J. Mech. Phys. Solids 121 258
[25] Zhang S, Zhao K, Zhu T and Li J 2017 Prog. Mater. Sci. 89 479
[26] Yan P, Zheng J, Chen T, Luo L, Jiang Y, Wang K, Sui M, Zhang J G, Zhang S and Wang C 2018 Nat. Commun. 9 2437
[27] Yan Z C, Tang L, Huang Y Y, Hua W B, Wang Y, Liu R, Gu Q F, Indris S, Chou S L, Huang Y H, Wu M H and Dou S X 2019 Angew. Chem. Int. Edit. 58 1412
[28] Tapia R N, Dose W M, Sharma N, Chen H, Heath J, Somerville J W, Maitra U, Islam M S and Bruce P G 2018 Energy & Environ. Sci. 11 1470
[29] Paulsen J M, Donaberger R A and Dahn J R 2000 Chem. Mater. 12 2257
[30] Yang J, Zhu X, Wolf T J A, Li Z, Nunes J P F, Coffee R, Cryan J P, Gühr M, Hegazy K, Heinz T F, Jobe K, Li R, Shen X, Veccione T, Weathersby S, Wilkin K J, Yoneda C, Zheng Q, Martinez T J, Centurion M and Wang X 2018 Science 361 64
[31] Mo M Z, Chen Z, Li R K, Dunning M, Witte B B L, Baldwin J K, Fletcher L B, Kim J B, Ng A, Redmer R, Reid A H, Shekhar P, Shen X Z, Shen M, Sokolowski Tinten K, Tsui Y Y, Wang Y Q, Zheng Q, Wang X J and Glenzer S H 2018 Science 360 1451
[32] Yang J, Guehr M, Vecchione T, Robinson M S, Li R, Hartmann N, Shen X, Coffee R, Corbett J, Fry A, Gaffney K, Gorkhover T, Hast C, Jobe K, Makasyuk I, Reid A, Robinson J, Vetter S, Wang F, Weathersby S, Yoneda C, Centurion M and Wang X 2016 Nat. Commun. 7 11232
[33] Weathersby S P, Brown G, Centurion M, Chase T F, Coffee R, Corbett J, Eichner J P, Frisch J C, Fry A R, Guhr M, Hartmann N, Hast C, Hettel R, Jobe R K, Jongewaard E N, Lewandowski J R, Li R K, Lindenberg A M, Makasyuk I, May J E, McCormick D, Nguyen M N, Reid A H, Shen X, Sokolowski Tinten K, Vecchione T, Vetter S L, Wu J, Yang J, Durr H A and Wang X J 2015 Rev. Sci. Instrum. 86 073702
[34] Ma Y and Garofalini S H 2012 J. Am. Chem. Soc. 134 8205
[35] Methekar R N, Northrop P W C, Chen K, Braatz R D and Subramanian V R 2011 J. Electrochem. Soc. 158 A363
[36] Ren J, Wang Y, Zhao J, Tan S and Petek H 2019 J. Am. Chem. Soc. 141 4438
[37] Seidl L, Bucher N, Chu E, Hartung S, Martens S, Schneider O and Stimming U 2017 Energy & Environ. Sci. 10 1631
[38] Wan J, Hao Y, Shi Y, Song Y X, Yan H J, Zheng J, Wen R and Wan L J 2019 Nat. Commun. 10 3265
[39] Chen X, Lai J, Shen Y, Chen Q and Chen L 2018 Adv. Mater. 30 1802490
[40] Liu X and Gu L 2018 Small Methods 2 1800006
[41] Suo L, Borodin O, Gao T, Olguin M, Ho J, Fan X, Luo C, Wang C and Xu K 2015 Science 350 938
[42] Xu K 2014 Chem. Rev. 114 11503
[43] Tong Y X, Zhang Q H and Gu L 2018 Chin. Phys. B 27 066107
[44] Pennycook S J and Boatner L A 1988 Nature 336 565
[45] Okunishi E, Ishikawa I, Sawada H, Hosokawa F, Hori M and Kondo Y 2009 Microsc. Microanalysis 15 164
[46] Loane R F, Kirkland E J and Silcox J 1988 Acta Crystallogr. Sect. A 44 912
[47] Kirkland E J, Loane R F and Silcox J 1987 Ultramicroscopy 23 77
[48] Findlay S D, Shibata N, Sawada H, Okunishi E, Kondo Y and Ikuhara Y 2010 Ultramicroscopy 110 903
[49] Gong Y, Zhang J N, Jiang L, Shi J A, Zhang Q, Yang Z, Zou D, Wang J, Yu X, Xiao R, Hu Y S, Gu L, Li H and Chen L 2017 J. Am. Chem. Soc. 139 4274
[50] Yue J L, Zhou Y N, Shi S Q, Shadike Z, Huang X Q, Luo J, Yang Z Z, Li H, Gu L, Yang X Q and Fu Z W 2015 Sci. Rep. 5 8810
[51] Williams D B and Carter C B 2009 Transmission Electron Microscopy: A Textbook for Materials Science (Boston, MA: Springer US) pp. 53-71
[52] Zheng J C, Yang Z, He Z J, Tong H, Yu W J and Zhang J F 2018 Nano Energy 53 613
[53] Wang Q, Shang M, Zhang Y, Yang Y and Wang Y 2018 ACS Appl. Mater Interfaces 10 7162
[54] Gong Y, Chen Y, Zhang Q, Meng F, Shi J A, Liu X, Liu X, Zhang J, Wang H, Wang J, Yu Q, Zhang Z, Xu Q, Xiao R, Hu Y S, Gu L, Li H, Huang X and Chen L 2018 Nat. Commun. 9 3341
[55] Li J, Hwang S, Guo F, Li S, Chen Z, Kou R, Sun K, Sun C J, Gan H, Yu A, Stach E A, Zhou H and Su D 2019 Nat. Commun. 10 2224
[56] Lin F, Liu Y, Yu X, Cheng L, Singer A, Shpyrko O G, Xin H L, Tamura N, Tian C, Weng T C, Yang X Q, Meng Y S, Nordlund D, Yang W and Doeff M M 2017 Chem. Rev. 117 13123
[57] Liang J, Li X, Zhao Y, Goncharova L V, Li W, Adair K R, Banis M N, Hu Y, Sham T K, Huang H, Zhang L, Zhao S, Lu S, Li R and Sun X 2019 Advanced Energy Materials 9 1902125
[58] Li Y, Zhang W, Zheng Y, Chen J, Yu B, Chen Y and Liu M 2017 Chem. Soc. Rev. 46 6345
[59] Wang L, Maxisch T and Ceder G 2007 Chem. Materials 19 543
[60] Gao Y, Ma J, Wang X, Lu X, Bai Y, Wang Z and Chen L 2014 J. Mater. Chem. A 2 4811
[61] Hoang K and Johannes M D 2012 J. Power Sources 206 274
[62] Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J and Chen L Q 2004 J. Phys.: Condens. Matter 16 2265
[63] Yang J and Tse J S 2011 J. Phys. Chem. A 115 13045
[64] Burkel E 2000 Rep. Prog. Phys. 63 171
[65] Sette F, Krisch M H, Masciovecchio C, Ruocco G and Monaco G 1998 Science 280 1550
[66] Price D L 1997 Curr. Opin. Solid State Mater. Sci. 2 477
[67] Galeener F L, Leadbetter A J and Stringfellow M W 1983 Phys. Rev. B 27 1052
[68] Baddour Hadjean R and Pereira Ramos J P 2010 Chem. Rev. 110 1278
[69] Zhu W, Liu D, Trottier J, Gagnon C, Howe J, Mauger A, Julien C M and Zaghib K 2015 J. Power Sources 298 341
[70] Senga R, Suenaga K, Barone P, Morishita S, Mauri F and Pichler T 2019 Nature 573 247
[71] Yao Z, Kim S and He J 2018 Sci. Adv. 4 eaao6754
[72] Lepley N D, Holzwarth N A W and Du Y A 2013 Phys. Rev. B 88 104103
[73] Shi S, Liu L, Ouyang C, Wang D S, Wang Z, Chen L and Huang X 2003 Phys. Rev. B 68 195108
[74] Quartarone E and Mustarelli P 2011 Chem. Soc. Rev. 40 2525
[75] He W, Wang D, Wu H, Xiao Y, Zhang Y, He D, Feng Y, Hao Y J, Dong J F, Chetty R, Hao L, Chen D, Qin J, Yang Q, Li X, Song J M, Zhu Y, Xu W, Niu C, Li X, Wang G, Liu C, Ohta M, Pennycook S J, He J, Li J F and Zhao L D 2019 Science 365 1418
[76] Usachov D, Fedorov A, Vilkov O, Senkovskiy B, Adamchuk V K, Yashina L V, Volykhov A A, Farjam M, Verbitskiy N I, Gruneis A, Laubschat C and Vyalikh D V 2014 Nano Lett. 14 4982
[77] Thomsen C and Reich S 2000 Phys. Rev. Lett. 85 5214
[78] Martin R M and Falicov L M 1983 Light Scattering in Solids I: Introductory Concepts (Cardona M, Ed.) (Berlin, Heidelberg: Springer Berlin Heidelberg) pp. 79-145
[79] Zhang S, Zhang N, Zhao Y, Cheng T, Li X, Feng R, Xu H, Liu Z, Zhang J and Tong L 2018 Chem. Soc. Rev. 47 3217
[80] Wu J B, Lin M L, Cong X, Liu H N and Tan P H 2018 Chem. Soc. Rev. 47 1822
[81] Chen S Z, Deng Y X, Cao X H, Zhou W X, Feng Y X, Tang L M and Chen K Q 2019 J. Mater. Chem. A 7 21976
[82] Seo D H, Lee J, Urban A, Malik R, Kang S and Ceder G 2016 Nat. Chem. 8 692
[83] Milot R L and Schmuttenmaer C A 2015 Acc Chem. Res. 48 1423
[84] Huang J Y, Zhong L, Wang C M, Sullivan J P, Xu W, Zhang L Q, Mao S X, Hudak N S, Liu X H, Subramanian A, Fan H Y, Qi L A, Kushima A and Li J 2010 Science 330 1515
[85] Kim S, Yao Z, Lim J M, Hersam M C, Wolverton C, Dravid V P and He K 2018 Adv. Mater 30 e1804925
[86] Hu E, Wang X, Yu X and Yang X Q 2018 Acc. Chem. Res. 51 290
[87] Zhou Y N, Yue J L, Hu E, Li H, Gu L, Nam K W, Bak S M, Yu X, Liu J, Bai J, Dooryhee E, Fu Z W and Yang X Q 2016 Adv. Energy Mater. 6 1600597
[88] Leung K and Budzien J L 2010 Phys. Chem. Chem. Phys. 12 6583
[89] Zhang T, Jiang Y, Song Z, Huang H, He Y, Fang Z, Weng H and Fang C 2019 Nature 566 475
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