Review of the first principles calculations and the design of cathode materials for Li-ion batteries

Advances in Manufacturing

Volumn 2, Issue 4, 2014, Pages 358-368

  Yan, Liu Ming ^a   Su, Jun Ming ^a   Sun, Chao ^a   Yue, Bao Hua ^a  

^a SHANGHAI UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Diffusion coefficient; First principles; Li ion batteries; Materials design

Indexed keywords

EID: 84938936251     PISSN: 20953127     EISSN: 21953597     Source Type: Journal    
DOI: 10.1007/s40436-014-0086-x     Document Type: Article

References (89)

1. Padhi AK, Nanjundaswamy KS, Goodenough JB (1997) Phospho-olivines as positive-electrode materials for rechargeable lithium batteries. J Electrochem Soc 144:1188-1194
2. Chung SY, Bloking JT, Chiang YM (2002) Electronically conductive phospho-olivines as lithium storage electrodes. Nat Mater 1:123-128
3. Eagar TW (1995) Bringing new materials to market. Technol Rev 98:42-49
4. Ceder G (2010) Opportunities and challenges for first-principles materials design and applications to Li battery materials. Mater Res Soc Bull 35:693-701
5. Hafner J (2008) Ab-initio simulations of materials using VASP: density-functional theory and beyond. J Comput Chem 29:2044-2078
6. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865-3868
7. Adamo C, Barone V (1999) Toward reliable density functional methods without adjustable parameters: the PBE0 model. J Chem Phys 110:6158-6170
8. Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened coulomb potential. J Chem Phys 118:8207-8215
9. Krukau AV, Vydrov OA, Izmaylov AF, Scuseria GE (2006) Influence of the exchange screening parameter on the performance of screened hybrid functionals. J Chem Phys 125:224106
10. Meng YS, Arroyo-de Dompablo ME (2009) First principles computational materials design for energy storage materials in lithium ion batteries. Energy Environ Sci 2:589-609
11. Meng YS, Arroyo-de Dompablo ME (2013) Recent advances in first principles computational research of cathode materials for lithium-ion batteries. Acc Chem Res 46:1171-1180
12. 4: insights from first-principles calculations. Chem Mater 23:3003-3013
13. Kuss C, Liang G, Schougaard SB (2012) Atomistic modeling of site exchange defects in lithium iron phosphate and iron phosphate. J Mater Chem 22:24889-24893
14. 4: a first-principles investigation. Phys B 405:803-807
15. 4. Chin Phys B 20:018201-018206
16. Chen H, Hautier G, Jain A, Moore C, Kang B, Doe R, Wu L, Zhu Y, Tang Y, Ceder G (2012) Carbonophosphates: a new family of cathode materials for Li-ion batteries identified computationally. Chem Mater 24:2009-2016
17. Chen H, Hautier G, Ceder G (2012) Synthesis, computed stability, and crystal structure of a new family of inorganic compounds: carbonophosphates. J Am Chem Soc 134:19619-19627
18. 4: a first-principles investigation. Chin Phys B 21:097401
19. 2 (M = V, Mo) as cathodes for Li ion batteries. J Electrochem Soc 159:A622-A633
20. 2/3) by first-principles calculations. Chem Mater 24:3886-3894
21. Aydinol MK, Kohan AF, Ceder G (1997) Ab initio calculation of the intercalation voltage of lithium-transition-metal oxide electrodes for rechargeable batteries. J Power Sour 68:664-668
22. 3. Chem Mater 24:4242-4251
23. 4 spinel from firstprinciples calculations. Phys Rev B 87:075322
24. 2. Chem Mater 15:3676-3682
25. 2: insights from first principles. Chem Mater 24:3943-3951
26. Kim Y, Kim D, Kang S (2011) Experimental and first-principles thermodynamic study of the formation and effects of vacancies in layered lithium nickel cobalt oxides. Chem Mater 23:5388-5397
27. Marianetti CA, Morgan D, Ceder G (2001) First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions. Phys Rev B 63:224304
28. 4 polymorphs from DFT calculations. Solid State Ion 228:19-24
29. 4 (0 B x B 2) from first principles. Phys Rev B 84:220106
30. 4 as a cathode material for Li-ion batteries: a DFT study. J Mater Chem A 1:2847-2855
31. Seo DH, Park YU, Kim SW, Park I, Shakoor RA, Kang K (2011) First-principles study on lithium metal borate cathodes for lithium rechargeable batteries. Phys Rev B 83:205127
32. Manthiram A (2011) Materials challenges and opportunities of lithium ion batteries. J Phys Chem Lett 2:176-184
33. Godby RW, Garćıa-Gonźalez P (2003) A primer in density functional theory. Springer, Berlin, p 256
34. Chan MKY, Ceder G (2010) Efficient band gap prediction for solids. Phys Rev Lett 105:196403
35. Wang L, Maxisch T, Ceder G (2006) Oxidation energies of transition metal oxides within the GGA ? U framework. Phys Rev B 73:195107
36. Rohrbach A, Hafner J, Kresse G (2003) Electronic correlation effects in transition-metal sulfides. J Phys 15:979
37. Anisimov VI, Zaanen J, Andersen OK (1991) Band theory and Mott insulators: Hubbard U instead of stoner I. Phys Rev B 44:943-954
38. Jain A, Hautier G, Ong SP, Moore CJ, Fischer CC, Persson KA, Ceder G (2011) Formation enthalpies by mixing GGA and GGA ? U calculations. Phys Rev B 84:045115
39. Zheng X, Cohen AJ, Mori-Sánchez P, Hu X, Yang W (2011) Improving band gap prediction in density functional theory from molecules to solids. Phys Rev Lett 107:026403
40. 2 phase diagram from first principles calculations. Chem Mater 20:1798-1807
41. 4 (M = Fe, Mn) cathodes investigated using first principles calculations. Electrochem Commun 12:427-430
42. 4 using hybrid density functional theory. Phys Rev B 83:075112
43. 4 thin films by CV, GITT, and EIS. Electrochim Acta 56:4869-4875
44. Tang XC, Pan CY, He LP, Li LQ, Chen ZZ (2004) A novel technique based on the ratio of potentio-charge capacity to galvano-charge capacity (RPG) for determination of the diffusion coefficient of intercalary species within insertion-host materials: theories and experiments. Electrochim Acta 49:3113-3119
45. 4 by capacity intermittent titration technique (CITT). Electrochim Acta 54:2329-2334
46. 4. Electrochim Acta 50:5581-5587
47. 4' [X.-C. Tang, X.-W. Song, P.-Z. Shen, D.-Z. Jia, Electrochim. Acta 50 (2005) 5581-5587]. Electrochim Acta 51:2778-2781
48. 4 electrode by galvanostatic and potentiostatic intermittent titration techniques. Electrochim Acta 55:2939-2950
49. 4 thin film prepared by radio frequency magnetron sputtering. Electrochim Acta 54: 4631-4637
50. 2 thin film cathode prepared by pulsed laser deposition. J Alloys Compd 449:300-303
51. 4. Solid State Ion 148:45-51
52. 4 particles converted from nano-layered ferrous phenylphosphonate templates. J Power Sour 209:7-14
53. Dathar GKP, Sheppard D, Stevenson KJ, Henkelman G (2011) Calculations of Li-ion diffusion in olivine phosphates. Chem Mater 23:4032-4037
54. 4. J Power Sour 206:274-281
55. 4: a first-principles investigation. Solid State Ion 181:907-913
56. 4F. Solid State Ion 181:1209-1213
57. 4. Solid State Commun 147:505-509
58. 4 surface by graphene and graphene-like B-C-N coating. Acta Phys Chim Sin 29:1666-1672
59. 3 crystals from density functional studies. J Phys Chem C 114:20903-20906
60. 2 structure. Phys Rev B 79:014305
61. 7, M: Mn, Fe, and Co): atomistic simulation study. Chem Mater 24:3550-3557
62. 3 as a cathode material for lithium ion battery: structure, defect chemistry, lithium ion transport pathway, and dynamics. J Phys Chem C 116:25190-25197
63. 4; and related olivines. J Solid State Electrochem 14:1787-1792
64. 4: an ab initio molecular dynamics study. J Phys Chem A 115: 13045-13049
65. 4. Phys Rev B 69:4303
66. 4 from first principles investigations and Monte Carlo simulations. J Phys 16:2265
67. 4. Nat Mater 7:707-711
68. Clark JM, Nishimura SI, Yamada A, Islam MS (2012) Highvoltage pyrophosphate cathode: insights into local structure and lithium-diffusion pathways. Angew Chem 51:13149-13153
69. 2: theoretical and experimental studies. Mater Sci Eng B 128:115-124
70. Velikokhatnyi OI, Chang CC, Kumta PN (2004) Ab initio calculations and structural stability of boron-doped sodium manganese oxide. J Electrochem Soc 151:J8-J13
71. 2 for sodium-ion battery. Chem Mater 24:1205-1211
72. Ramzan M, Lebegue S, Ahuja R (2009) Ab initio study of lithium and sodium iron fluorophosphate cathodes for rechargeable batteries. Appl Phys Lett 94:151904
73. Kim H, Park I, Seo DH, Lee S, Kim SW, Kwon WJ, Park YU, Kim CS, Jeon S, Kang K (2012) New iron-based mixed-polyanion cathodes for lithium and sodium rechargeable batteries: combined first principles calculations and experimental study. J Am Chem Soc 134:10369-10372
74. 7 as a promising iron-based pyrophosphate cathode for sodium rechargeable batteries: a combined experimental and theoretical study. Adv Funct Mater 23:1147-1155
75. Park CS, Kim H, Shakoor RA, Yang E, Lim SY, Kahraman R, Jung Y, Choi JW (2013) Anomalous manganese activation of a pyrophosphate cathode in sodium ion batteries: a combined experimental and theoretical study. J Am Chem Soc 135: 2787-2792
76. 3 for rechargeable Na batteries. J Mater Chem 22:20535-20541
77. Jain A, Hautier G, Moore CJ, Ping Ong S, Fischer CC, Mueller T, Persson KA, Ceder G (2011) A high-throughput infrastructure for density functional theory calculations. Comput Mater Sci 50:2295-2310
78. Ceder G, Morgan D, Fischer C, Tibbetts K, Curtarolo S (2006) Data-mining-driven quantum mechanics for the prediction of structure. MRS Bull 31:981-985
79. Hautier G, Fischer CC, Jain A, Mueller T, Ceder G (2010) Finding nature's missing ternary oxide compounds using machine learning and density functional theory. Chem Mater 22: 3762-3767
80. Bennett JW (2012) Discovery and design of functional materials: integration of database searching and first principles calculations. Phys Proc 34:14-23
81. Hautier G, Fischer C, Ehrlacher V, Jain A, Ceder G (2011) Data mined ionic substitutions for the discovery of new compounds. Inorg Chem 50:656-663
82. Hautier G, Jain A, Chen H, Moore C, Ong SP, Ceder G (2011) Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations. J Mater Chem 21:17147-17153
83. Hautier G, Jain A, Ong SP, Kang B, Moore C, Doe R, Ceder G (2011) Phosphates as lithium-ion battery cathodes: an evaluation based on high-throughput ab initio calculations. Chem Mater 23:3495-3508
84. Mueller T, Hautier G, Jain A, Ceder G (2011) Evaluation of favorite-structured cathode materials for lithium-ion batteries using high-throughput computing. Chem Mater 23:3854-3862
85. Ceder G, Aydinol MK, Kohan AF (1996) Application of firstprinciples calculations to the design of rechargeable Li-batteries. Comput Mater Sci 8:161-169
86. Ceder G, Chiang YM, Sadoway DR, Aydinol MK, Jang YI, Huang B (1998) Identification of cathode materials for lithium batteries guided by first-principles calculations. Nature 392:694-696
87. Curtarolo S, Hart GLW, Nardelli MB, Mingo N, Sanvito S, Levy O (2013) The high-throughput highway to computational materials design. Nat Mater 12:191-201
88. Hautier G, Jain A, Ong S (2012) From the computer to the laboratory: materials discovery and design using first-principles calculations. J Mater Sci 47:7317-7340
89. Ceder G, Hautier G, Jain A, Ong S (2011) Recharging lithium battery research with first-principles methods. MRS Bull 36:185-191