Study of Lithium Migration Pathways in the Organic Electrode Materials of Li-Battery by Dispersion-Corrected Density Functional Theory

Journal of Physical Chemistry C

Volumn 119, Issue 46, 2015, Pages 25719-25725

  Chen, Yanhui ^a   Sun, Shaorui ^a   Wang, Xiayan ^a   Shi, Qinghua ^b  

^a BEIJING UNIVERSITY OF TECHNOLOGY   (China)

^b TAIYUAN NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRIC BATTERIES; ELECTRIC FIELDS; ELECTRODES; ENERGY BARRIERS; ENERGY GAP; IONIC CONDUCTIVITY; IONS; LITHIUM; LITHIUM ALLOYS; LITHIUM COMPOUNDS; LITHIUM-ION BATTERIES; SECONDARY BATTERIES;

CONJUGATED ORGANIC MATERIALS; DISPERSION-CORRECTED DENSITY FUNCTIONAL; DYNAMICS PERFORMANCE; ELECTRONIC CONDUCTIVITY; HIGH-ENERGY BARRIERS; INTERMOLECULAR SPACE; RECHARGEABLE LITHIUM ION BATTERY; THREE-DIMENSIONAL (3D) NETWORKS;

DISPERSIONS;

EID: 84947792027     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b07978     Document Type: Article

References (56)

1. Williams, D. L.; Byrne, J. J.; Driscoll, J. S. A High Energy Density Lithium/Dichloroisocyanuric Acid Battery System J. Electrochem. Soc. 1969, 116, 2-4 10.1149/1.2411755
2. Fukuda, M. Lithium-Organic Electrolyte Cell as a High-Energy Cell Electrochemistry 1973, 41 (8) 593-601
3. Liang, Y.; Tao, Z.; Chen, J. Organic Electrode Materials for Rechargeable Lithium Batteries Adv. Energy Mater. 2012, 2, 742-769 10.1002/aenm.201100795
4. 6 Organic Electrode for Sustainable Li-Ion Batteries ChemSusChem 2008, 1, 348-355 10.1002/cssc.200700161
5. Song, Z.; Zhou, H. Towards Sustainable and Versatile Energy Storage Devices: an Overview of Organic Electrode Materials Energy Environ. Sci. 2013, 6, 2280-2301 10.1039/c3ee40709h
6. Visco, S. J.; Mailhe, C. C.; Dejonghe, L. C.; Armand, M. B. A Novel Class of Organosulfur Electrodes for Energy-Storage J. Electrochem. Soc. 1989, 136, 661-664 10.1149/1.2096706
7. Oyaizu, K.; Ando, Y.; Konishi, H.; Nishide, H. Nernstian Adsorbate-like Bulk Layer of Organic Radical Polymers for High-Density Charge Storage Purposes J. Am. Chem. Soc. 2008, 130, 14459-14461 10.1021/ja803742b
8. Han, X.; Chang, C.; Yuan, L.; Sun, T.; Sun, J. Aromatic Carbonyl Derivative Polymers as High-Performance Li-Ion Storage Materials Adv. Mater. 2007, 19, 1616-1621 10.1002/adma.200602584
9. Liang, Y.; Zhang, P.; Chen, J. Function-Oriented Design of Conjugated Carbonyl Compound Electrodes for High Energy Lithium Batteries Chem. Sci. 2013, 4, 1330-1337 10.1039/c3sc22093a
10. Walker, W.; Grugeon, S.; Mentre, O.; Laruelle, S.; Tarascon, J. M.; Wudl, F. Ethoxycarbonyl-Based Organic Electrode for Li-Batteries J. Am. Chem. Soc. 2010, 132, 6517-6523 10.1021/ja1012849
11. Chen, H.; Armand, M.; Courty, M.; Grey, C. P.; Dolhem, F.; Tarascon, J.-M.; Poizot, P. Lithium Salt of Tetrahydroxybenzoquinone: Toward the Development of a Sustainable Li-Ion Battery J. Am. Chem. Soc. 2009, 131, 8984-8988 10.1021/ja9024897
12. Liang, Y.; Zhang, P.; Yang, S.; Tao, Z.; Chen, J. Fused Heteroaromatic Organic Compounds for High-Power Electrodes of Rechargeable Lithium Batteries Adv. Energy Mater. 2013, 3, 600-605 10.1002/aenm.201200947
13. Kresse, G.; Furthmuller, J. Efficency of ab-initio Total Energy Calculations for Metals and Semicondouctors Using a Plane-Wave Basis Set. Comput Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
14. Hautier, G.; Jain, A.; Ong, S. P.; Kang, B.; Moore, C.; Doe, R.; Ceder, G. Phosphates as Lithium-Ion Battery Cathodes: an Evaluation Based on High-Throughput ab Initio Calculations Chem. Mater. 2011, 23, 3495-350 10.1021/cm200949v
15. Johari, P.; Qi, Y.; Shenoy, V. B. The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-ion Batteries: An Ab Initio Molecular Dynamics Study Nano Lett. 2011, 11, 5494-5500 10.1021/nl203302d
16. 4: an ab Initio Molecular Dynamics Study J. Phys. Chem. A 2011, 115, 13045-13049 10.1021/jp205057d
17. 3 Chem. Mater. 2012, 24, 4242-4251 10.1021/cm3027219
18. Aydinol, M. K.; Kohan, A. F.; Ceder, G. Ab Initio Calculation of the Intercalation Voltage of Lithium-Transition-Metal Oxide Electrodes for Rechargeable Batteries J. Power Sources 1997, 68, 664-668 10.1016/S0378-7753(96)02638-9
19. 4 Solid State Commun. 2004, 132, 181-186 10.1016/j.ssc.2004.07.055
20. 2 Structure Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 79, 014305 10.1103/PhysRevB.79.014305
21. 2 AIP Adv. 2014, 4, 017104 10.1063/1.4861583
22. Nokami, T.; Matsuo, T.; Inatomi, Y.; Hojo, N.; Tsukagoshi, T.; Yoshizawa, H.; Shimizu, A.; Kuramoto, H.; Komae, K.; Tsuyama, H. et al. Polymer-Bound Pyrene-4,5,9,10-tertraone for Fast-Charge and-Discharge Lithium-Ion Batteries with High Capacity J. Am. Chem. Soc. 2012, 134, 19694-19700 10.1021/ja306663g
23. Yao, M.; Senoh, H.; Yamazaki, S.; Siroma, Z.; Sakai, T.; Yasuda, K. High-capacity Organic Positive-electrode Material Based on a Benzoquinone Derivative for use in Rechargeable Lithium Batteries J. Power Sources 2010, 195, 8336-8340 10.1016/j.jpowsour.2010.06.069
24. Bachman, J.; Curtiss, L.; Assary, R. Investigation of the Redox Chemistry of Anthraquinone Derivatives Using Density Functional Theory J. Phys. Chem. A 2014, 118, 8852-8860 10.1021/jp5060777
25. 6 Nanosheets for Lithium-Ion Batteries Nano Lett. 2013, 13, 4404-4409 10.1021/nl402239p
26. Burkhardt, S.; Bois, J.; Tarascon, J.; Hennig, R.; Abruna, H. Li-Carboxylate Anode Structure-Property Relationships from Molecular Modeling Chem. Mater. 2013, 25, 132-141 10.1021/cm302839z
27. Hernandez-Burgos, K.; Burkhardt, S. E.; Rodriguez-Calero, G. G.; Hennig, R. G.; Abruna, H. D. Theoretical Studies of Carbonyl-Based Organic Molecules for Energy Storage Applications: The Heteroatom and Substituent Effect J. Phys. Chem. C 2014, 118, 6046-6051 10.1021/jp4117613
28. Allen, M.; Tozer, D. J. Hemlium Dimer Dispersion Forces and Correlation Potentials in Density Functional Theory J. Chem. Phys. 2002, 117, 11113-11120 10.1063/1.1522715
29. Hobza, P.; Sponer, J.; Reschel, T. Density-Functional Theory and Molecular Clusters J. Comput. Chem. 1995, 11, 1315-1325 10.1002/jcc.540161102
30. Kristyan, S.; Pulay, P. Can (Semi)Local Density-Functional Theory Account for The London Dispersion Forces Chem. Phys. Lett. 1994, 229, 175-180 10.1016/0009-2614(94)01027-7
31. Langreth, D. C.; Dion, M.; Rydberg, H.; Schroder, E.; Hyldgaard, P.; Lundqvist, B. I. Van Der Waals Density Functional Theory with Applications Int. J. Quantum Chem. 2005, 101, 599-610 10.1002/qua.20315
32. Grimme, S. Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473 10.1002/jcc.20078
33. Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-rang Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
34. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
35. Tkatchenko, A.; Scheffler, M. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005 10.1103/PhysRevLett.102.073005
36. Liu, C. S.; Pilania, G.; Wang, C.; Ramprasad, R. How Critical Are the van der Waals Interactions in Polymer Crystals? J. Phys. Chem. A 2012, 116, 9347-9352 10.1021/jp3005844
37. Brandenburg, G. J.; Grimme, S. Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB) J. Phys. Chem. Lett. 2014, 5, 1785-1789 10.1021/jz500755u
38. Moellmann, J.; Grimme, S. DFT-D3 Study of Some Molecular Crystals J. Phys. Chem. C 2014, 118, 7615-7621 10.1021/jp501237c
39. Chen, Y. H.; Wu, Z. Y.; Sun, S. R. First-Principles Study of an Ethoxycarbonyal-Based Organic Electrode Material of Lithium Battery J. Phys. Chem. C 2014, 118, 21813-21818 10.1021/jp5056792
40. Hanyu, Y.; Honma, I. Rechargeable Quasi-Solid State Lithium Battery with Organic Crystalline Cathode Sci. Rep. 2012, 2, 453-458 10.1038/srep00453
41. Okubo, M.; Tanaka, Y.; Zhou, H.; Kudo, T.; Honma, I. Determination of Activation Energy for Li Ion Diffusion in Electodes J. Phys. Chem. B 2009, 113, 2840-2847 10.1021/jp8099576
42. 4(M = Mn, Fe, Co, Ni) Olivine Materials Electrochem. Solid-State Lett. 2004, 7, A30-A32 10.1149/1.1633511
43. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
44. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
45. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integerations Physical. Review. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
46. 6, Using Combined Experimental and First Principle Studies J. Phys. Chem. Lett. 2014, 5, 3086-3092 10.1021/jz501557n
47. Yao, M.; Kuratani, K.; Kojima, T.; Takeichi, N.; Senoh, H.; Kiyobayashi, T. Indigo Carmine: An Organic Crystal as a Positive-Electrode Material for Rechargeable Sodium Batteries Sci. Rep. 2014, 4, 3650 10.1038/srep03650
48. Luo, C.; Huang, R. M.; Kevorkyants, R.; Pavanello, M.; He, H. X.; Wang, C. S. Self-Assembled Organic Nanowires for High Power Density Lithium Ion Batteries Nano Lett. 2014, 14, 1596-1602 10.1021/nl500026j
49. Yasuda, T.; Ogihara, N. Reformation of Organic Dicarboxylate Electrode Materials for Rechargeable Batteries by Molecular Self-Assembly Chem. Commun. 2014, 50, 11565-11567 10.1039/C4CC05344C
50. Jonsson, H.; Mills, G.; Jacobsen, K. W. Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions. In Classical and Quantum Dynamics in Condensed Phased Simulations; Berne, B. J.; Ciccotti, G.; Coker, D. F., Eds.; World Scientific: River Edge, NJ, 1998; p 385.
51. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. A Climbing Image Nudge Band for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904 10.1063/1.1329672
52. Long, R. E.; Sparks, R. A.; Trueblood, K. N. The Crystal and Molecular Structure of 7,7,8,8-Tetracyanoquinodimethane Acta Crystallogr. 1965, 18, 932-939 10.1107/S0365110X65002256
53. Aydinol, M. K.; Kohan, A. F.; Ceder, G.; Cho, K.; Joannopoulos, J. D. Ab Initio Study of Lithium Intercalation in Metal oxides and Metal Dichalcogenides Phys. Rev. B: Condens. Matter Mater. Phys. 1997, 56, 1354-1365 10.1103/PhysRevB.56.1354
54. 4OH Battery Material Chem. Mater. 2014, 26, 3672-3678 10.1021/cm5008203
55. 4 as Cathode Material for Lithium Secondary Batteries Europhys. Lett. 2004, 67, 28-34 10.1209/epl/i2004-10049-1
56. 2(Anatase): A 7Li MAS NMR Study J. Am. Chem. Soc. 2001, 123, 11454-11461 10.1021/ja0161148