Thermodynamic and Kinetic Origins of Lithiation-Induced Amorphous-to-Crystalline Phase Transition of Phosphorus

Journal of Physical Chemistry C

Volumn 119, Issue 22, 2015, Pages 12130-12137

  Jung, Sung Chul ^a   Han, Young Kyu ^a  

^a Dongguk University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS MATERIALS; ATOMS; CRYSTALLINE MATERIALS; LITHIUM; MOLECULAR DYNAMICS;

AMORPHOUS STRUCTURES; ATOMIC ORDERING; CRYSTALLINE PHASE TRANSITION; EQUILIBRIUM CONDITIONS; REAL TIME OBSERVATION; ROOM TEMPERATURE; SPONTANEOUS CRYSTALLIZATION; TRANSITION PROCESS;

PHASE TRANSITIONS;

EID: 84930959532     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b02095     Document Type: Article

References (51)

1. Barpanda, P.; Ati, M.; Melot, B. C.; Rousse, G.; Chotard, J.-N.; Doublet, M.-L.; Sougrati, M. T.; Corr, S. A.; Jumas, J.-C.; Tarascon, J.-M. A 3.90 V Iron-Based Fluorosulphate Material for Lithium-Ion Batteries Crystallizing in the Triplite Structure Nat. Mater. 2011, 10, 772 - 779
2. Wu, H.; Zhuo, D.; Kong, D.; Cui, Y. Improving Battery Safety by Early Detection of Internal Shorting with a Bifunctional Separator Nat. Commun. 2014, 5, 5193
3. Lin, F.; Markus, I. M.; Nordlund, D.; Weng, T.-C.; Asta, M. D.; Xin, H. L.; Doeff, M. M. Surface Reconstruction and Chemical Evolution of Stoichiometric Layered Cathode Materials for Lithium-Ion Batteries Nat. Commun. 2014, 5, 3529
4. Ogata, K.; Salager, E.; Kerr, C. J.; Fraser, A. E.; Ducati, C.; Morris, A. J.; Hofmann, S.; Grey, C. P. Revealing Lithium-Silicide Phase Transformations in Nano-Structured Silicon-Based Lithium Ion Batteries via In Situ NMR Spectroscopy Nat. Commun. 2014, 5, 3217
5. Liu, N.; Lu, Z.; Zhao, J.; McDowell, M. T.; Lee, H.-W.; Zhao, W.; Cui, Y. A Pomegranate-Inspired Nanoscale Design for Large-Volume-Change Lithium Battery Anodes Nat. Nanotechnol. 2014, 9, 187 - 192
6. Wu, H.; Yu, G.; Pan, L.; Liu, N.; McDowell, M. T.; Bao, Z.; Cui, Y. Stable Li-Ion Battery Anodes by In-Situ Polymerization of Conducting Hydrogel to Conformally Coat Silicon Nanoparticles Nat. Commun. 2013, 4, 1943
7. Liu, X. H.; Zhang, L. Q.; Zhong, L.; Liu, Y.; Zheng, H.; Wang, J. W.; Cho, J.-H.; Dayeh, S. A.; Picraux, S. T.; Sullivan, J. P.; Mao, S. X.; Ye, Z. Z.; Huang, J. Y. Ultrafast Electrochemical Lithiation of Individual Si Nanowire Anodes Nano Lett. 2011, 11, 2251 - 2258
8. Ghassemi, H.; Au, M.; Chen, N.; Heiden, P. A.; Yassar, R. S. In Situ Electrochemical Lithiation/Delithiation Observation of Individual Amorphous Si Nanorods ACS Nano 2011, 5, 7805 - 7811
9. Wang, C.-M.; Li, X.; Wang, Z.; Xu, W.; Liu, J.; Gao, F.; Kovarik, L.; Zhang, J.-G.; Howe, J.; Burton, D. J.; Liu, Z.; Xiao, X.; Thevuthasan, S.; Baer, D. R. In Situ TEM Investigation of Congruent Phase Transition and Structural Evolution of Nanostructured Silicon/Carbon Anode for Lithium Ion Batteries Nano Lett. 2012, 12, 1624 - 1632
10. Gu, M.; Wang, Z.; Connell, J. G.; Perea, D. E.; Lauhon, L. J.; Gao, F.; Wang, C. Electronic Origin for the Phase Transition from Amorphous LixSi to Crystalline Li15Si4 ACS Nano 2013, 7, 6303 - 6309
11. Wang, Z.; Gu, M.; Zhou, Y.; Zu, X.; Connell, J. G.; Xiao, J.; Perea, D.; Lauhon, L. J.; Bang, J.; Zhang, S.; Wang, C.; Gao, F. Electron-Rich Driven Electrochemical Solid-State Amorphization in Li-Si Alloys Nano Lett. 2013, 13, 4511 - 4516
12. Limthongkul, P.; Jang, Y.-I.; Dudney, N. J.; Chiang, Y.-M. Electrochemically-Driven Solid-State Amorphization in Lithium-Silicon Alloys and Implications for Lithium Storage Acta Mater. 2003, 51, 1103 - 1113
13. Li, J.; Dahn, J. R. An In Situ X-Ray Diffraction Study of the Reaction of Li with Crystalline Si J. Electrochem. Soc. 2007, 154, A156 - A161
14. Liu, X. H.; Huang, S.; Picraux, S. T.; Li, J.; Zhu, T.; Huang, J. Y. Reversible Nanopore Formation in Ge Nanowires during Lithiation-Delithiation Cycling: An In Situ Transmission Electron Microscopy Study Nano Lett. 2011, 11, 3991 - 3997
15. Lim, L. Y.; Liu, N.; Cui, Y.; Toney, M. F. Understanding Phase Transformation in Crystalline Ge Anodes for Li-Ion Batteries Chem. Mater. 2014, 26, 3739 - 3746
16. McDowell, M. T.; Lee, S. W.; Harris, J. T.; Korgel, B. A.; Wang, C.; Nix, W. D.; Cui, Y. In Situ TEM of Two-Phase Lithiation of Amorphous Silicon Nanospheres Nano Lett. 2013, 13, 758 - 764
17. Gu, M.; Li, Y.; Li, X.; Hu, S.; Zhang, X.; Xu, W.; Thevuthasan, S.; Baer, D. R.; Zhang, J.-G.; Liu, J.; Wang, C. In Situ TEM Study of Lithiation Behavior of Silicon Nanoparticles Attached to and Embedded in a Carbon Matrix ACS Nano 2012, 6, 8439 - 8447
18. Gu, M.; Parent, L. R.; Mehdi, B. L.; Unocic, R. R.; McDowell, M. T.; Sacci, R. L.; Xu, W.; Connell, J. G.; Xu, P.; Abellan, P.; Chen, X.; Zhang, Y.; Perea, D. E.; Evans, J. E.; Lauhon, L. J.; Zhang, J.-G.; Liu, J.; Browning, N. D.; Cui, Y.; Arslan, I.; Wang, C. M. Demonstration of an Electrochemical Liquid Cell for Operando Transmission Electron Microscopy Observation of the Lithiation/Delithiation Behavior of Si Nanowire Battery Anodes Nano Lett. 2013, 13, 6106 - 6112
19. Bogart, T. D.; Oka, D.; Lu, X.; Gu, M.; Wang, C.; Korgel, B. A. Lithium Ion Battery Peformance of Silicon Nanowires with Carbon Skin ACS Nano 2014, 8, 915 - 922
20. Key, B.; Bhattacharyya, R.; Morcrette, M.; Seznéc, V.; Tarascon, J.-M.; Grey, C. P. Real-Time NMR Investigations of Structural Changes in Silicon Electrodes for Lithium-Ion Batteries J. Am. Chem. Soc. 2009, 131, 9239 - 9249
21. Wang, J. W.; He, Y.; Fan, F.; Liu, X. H.; Xia, S.; Liu, Y.; Harris, C. T.; Li, H.; Huang, J. Y.; Mao, S. X.; Zhu, T. Two-Phase Electrochemical Lithiation in Amorphous Silicon Nano Lett. 2013, 13, 709 - 715
22. Kushima, A.; Huang, J. Y.; Li, J. Quantitative Fracture Strength and Plasticity Measurements of Lithiated Silicon Nanowires by In Situ TEM Tensile Experiments ACS Nano 2012, 6, 9425 - 9432
23. Liu, X. H.; Zheng, H.; Zhong, L.; Huang, S.; Karki, K.; Zhang, L. Q.; Liu, Y.; Kushima, A.; Liang, W. T.; Wang, J. W.; Cho, J.-H.; Epstein, E.; Dayeh, S. A.; Picraux, S. T.; Zhu, T.; Li, J.; Sullivan, J. P.; Cumings, J.; Wang, C.; Mao, S. X.; Ye, Z. Z.; Zhang, S.; Huang, J. Y. Anisotropic Swelling and Fracture of Silicon Nanowires during Lithiation Nano Lett. 2011, 11, 3312 - 3318
24. Misra, S.; Liu, N.; Nelson, J.; Hong, S. S.; Cui, Y.; Toney, M. F. In Situ X-Ray Diffraction Studies of (De)lithiation Mechanism in Silicon Nanowire Anodes ACS Nano 2012, 6, 5465 - 5473
25. Liu, X. H.; Fan, F.; Yang, H.; Zhang, S.; Huang, J. Y.; Zhu, T. Self-Limiting Lithiation in Silicon Nanowires ACS Nano 2013, 7, 1495 - 1503
26. Park, C.-M.; Sohn, H.-J. Black Phosphorus and Its Composite for Lithium Rechargeable Batteries Adv. Mater. 2007, 19, 2465 - 2468
27. Sun, J.; Zheng, G.; Lee, H.-W.; Liu, N.; Wang, H.; Yao, H.; Yang, W.; Cui, Y. Formation of Stable Phosphorus-Carbon Bond for Enhanced Performance in Black Phosphorus Nanoparticle-Graphite Composite Battery Anodes Nano Lett. 2014, 14, 4573 - 4580
28. Nagao, M.; Hayashi, A.; Tatsumisago, M. All-Solid-State Lithium Secondary Batteries with High Capacity Using Black Phosphorus Negative Electrode J. Power Sources 2011, 196, 6902 - 6905
29. Sun, L.-Q.; Li, M.-J.; Sun, K.; Yu, S.-H.; Wang, R.-S.; Xie, H.-M. Electrochemical Activity of Black Phosphorus as an Anode Material for Lithium-Ion Batteries J. Phys. Chem. C 2012, 116, 14772 - 14779
30. Stan, M. C.; Zamory, J. v.; Passerini, S.; Nilges, T.; Winter, M. Puzzling Out the Origin of the Electrochemical Activity of Black P as a Negative Electrode Material for Lithium-Ion Batteries J. Mater. Chem. A 2013, 1, 5293 - 5300
31. Wang, L.; He, X.; Li, J.; Sun, W.; Gao, J.; Guo, J.; Jiang, C. Nano-Structured Phosphorus Composite as High-Capacity Anode Materials for Lithium Batteries Angew. Chem., Int. Ed. 2012, 51, 9034 - 9037
32. Marino, C.; Debenedetti, A.; Fraisse, B.; Favier, F.; Monconduit, L. Activated-Phosphorus as New Electrode Material for Li-Ion Batteries Electrochem. Commun. 2011, 13, 346 - 349
33. Marino, C.; Boulet, L.; Gaveau, P.; Fraisse, B.; Monconduit, L. Nanoconfined Phosphorus in Mesoporous Carbon as an Electrode for Li-Ion Batteries: Performance and Mechanism J. Mater. Chem. 2012, 22, 22713 - 22720
34. Kim, Y.; Park, Y.; Choi, A.; Choi, N. S.; Kim, J.; Lee, J.; Ryu, J. H.; Oh, S. M.; Lee, K. T. An Amorphous Red Phosphorus/Carbon Composite as a Promising Anode Material for Sodium Ion Batteries Adv. Mater. 2013, 25, 3045 - 3049
35. Li, W.-J.; Chou, S.-L.; Wang, J.-Z.; Liu, H.-K.; Dou, S.-X. Simply Mixed Commercial Red Phosphorus and Carbon Nanotube Composite with Exceptionally Reversible Sodium-Ion Storage Nano Lett. 2013, 13, 5480 - 5484
36. Qian, J.; Qiao, D.; Ai, X.; Cao, Y.; Yang, H. Reversible 3-Li Storage Reactions of Amorphous Phosphorus as High Capacity and Cycling-Stable Anodes for Li-ion Batteries Chem. Commun. 2012, 48, 8931 - 8933
37. Qian, J.; Wu, X.; Cao, Y.; Ai, X.; Yang, H. High Capacity and Rate Capability of Amorphous Phosphorus for Sodium Ion Batteries Angew. Chem., Int. Ed. 2013, 125, 4731 - 4734
38. Li, W.; Chou, S.-L.; Wang, J.-Z.; Kim, J. H.; Liu, H.-K.; Dou, S.-X. Sn4+xP3@ Amorphous Sn-P Composites as Anodes for Sodium-Ion Batteries with Low Cost, High Capacity, Long Life, and Superior Rate Capability Adv. Mater. 2014, 26, 4037 - 4042
39. Kim, Y.; Kim, Y.; Choi, A.; Woo, S.; Mok, D.; Choi, N. S.; Jung, Y. S.; Ryu, J. H.; Oh, S. M.; Lee, K. T. Tin Phosphide as a Promising Anode Material for Na-Ion Batteries Adv. Mater. 2014, 26, 4139 - 4144
40. Qian, J.; Xiong, Y.; Cao, Y.; Ai, X.; Yang, H. Synergistic Na-Storage Reactions in Sn4P3 as a High-Capacity, Cycle-stable Anode of Na-Ion Batteries Nano Lett. 2014, 14, 1865 - 1869
41. Stan, M. C.; Klöpsch, R.; Bhaskar, A.; Li, J.; Passerini, S.; Winter, M. Cu3P Binary Phosphide: Synthesis via a Wet Mechanochemical Method and Electrochemical Behavior as Negative Electrode Material for Lithium-Ion Batteries Adv. Energy Mater. 2013, 3, 231 - 238
42. Hall, J. W.; Membreno, N.; Wu, J.; Celio, H.; Jones, R. A.; Stevenson, K. J. Low-Temperature Synthesis of Amorphous FeP2 and Its Use as Anodes for Li Ion Batteries J. Am. Chem. Soc. 2012, 134, 5532 - 5535
43. Carenco, S.; Surcin, C.; Morcrette, M.; Larcher, D.; Mézailles, N.; Boissière, C.; Sanchez, C. Improving the Li-Electrochemical Properties of Monodisperse Ni2P Nanoparticles by Self-Generated Carbon Coating Chem. Mater. 2012, 24, 688 - 697
44. Villars, P.; Cenzual, K. Pearson's Crystal Data: Crystal Structure Database for Inorganic Compounds [CD-ROM]; ASM International: Materials Park, OH, USA, 2013/14.
45. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169 - 11186
46. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865 - 3868
47. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953 - 17979
48. Jung, S. C.; Choi, J. W.; Han, Y.-K. Anisotropic Volume Expansion of Crystalline Silicon during Electrochemical Lithium Insertion: An Atomic Level Rationale Nano Lett. 2012, 12, 5342 - 5347
49. Jung, S. C.; Kim, H.-J.; Choi, J. W.; Han, Y.-K. Sodium Ion Diffusion in Al2O3: A Distinct Perspective Compared with Lithium Ion Diffusion Nano Lett. 2014, 14, 6559 - 6563
50. Jung, S. C.; Jung, D. S.; Choi, J. W.; Han, Y.-K. Atom-Level Understanding of the Sodiation Process in Silicon Anode Material J. Phys. Chem. Lett. 2014, 5, 1283 - 1288
51. Xu, Y. H.; Yin, G. P.; Zuo, P. J. Geometric and Electronic Studies of Li15Si4 for Silicon Anode Electrochim. Acta 2008, 54, 341 - 345