Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries

Chemistry of Materials

Volumn 28, Issue 7, 2016, Pages 2011-2021

  Mayo, Martin ^a   Griffith, Kent J ^b   Pickard, Chris J ^b   Morris, Andrew J ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; ANODES; CALCULATIONS; DOPING (ADDITIVES); ELECTRIC BATTERIES; ELECTRODES; IONS; LITHIUM; LITHIUM ALLOYS; LITHIUM COMPOUNDS; LITHIUM-ION BATTERIES; MECHANICAL STABILITY; METAL IONS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHOSPHORUS; PHOSPHORUS COMPOUNDS;

ELECTROCHEMICAL PERFORMANCE; LITHIUM INSERTION; LITHIUM PHOSPHIDE; PHONON CALCULATION; RANDOM STRUCTURES; SODIUM ION BATTERIES; STABLE STRUCTURES; STRUCTURE PREDICTION;

SECONDARY BATTERIES;

EID: 84964533638     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/acs.chemmater.5b04208     Document Type: Article

References (66)

1. Chu, S.; Majumdar, A. Opportunities and Challenges for a Sustainable Energy Future Nature 2012, 488, 294-303 10.1038/nature11475
2. Scrosati, B.; Abraham, K.; van Schalkwijk, W.; Hassoun, J. Lithium Batteries: Advanced Technologies and Applications, The ECS Series of Texts and Monographs; Wiley, 2013.
3. Nitta, N.; Yushin, G. High-Capacity Anode Materials for Lithium-Ion Batteries: Choice of Elements and Structures for Active Particles Part. Part. Syst. Char. 2014, 31, 317-336 10.1002/ppsc.201300231
4. Kim, Y.; Kim, D.; Kang, S. Experimental and First-Principles Thermodynamic Study of the Formation and Effects of Vacancies in Layered Lithium Nickel Cobalt Oxides Chem. Mater. 2011, 23, 5388-5397 10.1021/cm202415x
5. McDowell, M. T.; Lee, S. W.; Nix, W. D.; Cui, Y. 25th Anniversary Article: Understanding the Lithiation of Silicon and Other Alloying Anodes for Lithium-Ion Batteries Adv. Mater. 2013, 25, 4966-4985 10.1002/adma.201301795
6. Kasavajjula, U.; Wang, C.; Appleby, A. J. Nano- and Bulk-Silicon-Based Insertion Anodes for Lithium-Ion Secondary Cells J. Power Sources 2007, 163, 1003-1039 10.1016/j.jpowsour.2006.09.084
7. Zhang, W.-J. A Review of the Electrochemical Performance of Alloy Anodes for Lithium-ion Batteries J. Power Sources 2011, 196, 13-24 10.1016/j.jpowsour.2010.07.020
8. Szczech, J. R.; Jin, S. Nanostructured Silicon for High Capacity Lithium Battery Anodes Energy Environ. Sci. 2011, 4, 56-72 10.1039/C0EE00281J
9. 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 10.1039/c2cc34388f
10. Obrovac, M. N.; Christensen, L. Structural Changes in Silicon Anodes during Lithium Insertion/Extraction Electrochem. Solid-State Lett. 2004, 7, A93-A96 10.1149/1.1652421
11. Klein, F.; Jache, B.; Bhide, A.; Adelhelm, P. Conversion Reactions for Sodium-Ion Batteries Phys. Chem. Chem. Phys. 2013, 15, 15876-15887 10.1039/c3cp52125g
12. Hong, S. Y.; Kim, Y.; Park, Y.; Choi, A.; Choi, N.-S.; Lee, K. T. Charge Carriers in Rechargeable Batteries: Na Ions vs. Li Ions Energy Environ. Sci. 2013, 6, 2067-2081 10.1039/c3ee40811f
13. Stevens, D. A.; Dahn, J. R. The Mechanisms of Lithium and Sodium Insertion in Carbon Materials J. Electrochem. Soc. 2001, 148, A803-A811 10.1149/1.1379565
14. Brauer, G.; Zintl, E. Metals and Alloys. 23. Constitution of Phosphides, Arsenides, Antimonides and Bismuthides of Li, Na and K Z. Phys. Chem. (Leipzig) Abt. B 1937, 37(5/6), 307-1314
15. 3P Based on Single-Crystal Data Acta Crystallogr., Sect. E: Struct. Rep. Online 2005, 61, i223-i224 10.1107/S1600536805031168
16. Li, L.; Yu, Y.; Ye, G. J.; Ge, Q.; Ou, X.; Wu, H.; Feng, D.; Chen, X. H.; Zhang, Y. Black Phosphorus Field-Effect Transistors Nat. Nanotechnol. 2014, 9, 372-377 10.1038/nnano.2014.35
17. Kulish, V. V.; Malyi, O. I.; Persson, C.; Wu, P. Phosphorene as an Anode Material for Na-Ion Batteries: A First-Principles Study Phys. Chem. Chem. Phys. 2015, 17, 13921-13928 10.1039/C5CP01502B
18. Zhao, S.; Kang, W.; Xue, J. The Potential Application of Phosphorene as an Anode Material in Li-Ion Batteries J. Mater. Chem. A 2014, 2, 19046-19052 10.1039/C4TA04368E
19. Sun, J.; Lee, H.-W.; Pasta, M.; Yuan, H.; Zheng, G.; Sun, Y.; Li, Y.; Cui, Y. A Phosphorene-Graphene Hybrid Material as a High-Capacity Anode for Sodium-Ion Batteries Nat. Nanotechnol. 2015, 10, 980 10.1038/nnano.2015.194
20. Park, C.-M.; Sohn, H.-J. Black Phosphorus and its Composite for Lithium Rechargeable Batteries Adv. Mater. 2007, 19, 2465-2468 10.1002/adma.200602592
21. 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 10.1021/jp302265n
22. 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 10.1016/j.elecom.2011.01.021
23. 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 10.1039/c2jm34562e
24. 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, 52, 4633-4636 10.1002/anie.201209689
25. Ramireddy, T.; Xing, T.; Rahman, M. M.; Chen, Y.; Dutercq, Q.; Gunzelmann, D.; Glushenkov, A. M. Phosphorus-Carbon Nanocomposite Anodes for Lithium-Ion and Sodium-Ion Batteries J. Mater. Chem. A 2015, 3, 5572-5584 10.1039/C4TA06186A
26. Yu, Z.; Song, J.; Gordin, M. L.; Yi, R.; Tang, D.; Wang, D. Phosphorus-Graphene Nanosheet Hybrids as Lithium-Ion Anode with Exceptional High-Temperature Cycling Stability Advanced Science 2015, 2, 1 10.1002/advs.201400020
27. Song, J.; Yu, Z.; Gordin, M. L.; Hu, S.; Yi, R.; Tang, D.; Walter, T.; Regula, M.; Choi, D.; Li, X.; Manivannan, A.; Wang, D. Chemically Bonded Phosphorus/Graphene Hybrid as a High Performance Anode for Sodium-Ion Batteries Nano Lett. 2014, 14, 6329-6335 10.1021/nl502759z
28. Jung, S. C.; Han, Y.-K. Thermodynamic and Kinetic Origins of Lithiation-Induced Amorphous-to-Crystalline Phase Transition of Phosphorus J. Phys. Chem. C 2015, 119, 12130-12137 10.1021/acs.jpcc.5b02095
29. Hembram, K.; Jung, H.; Yeo, B. C.; Pai, S. J.; Kim, S.; Lee, K.-R.; Han, S. S. Unraveling the Atomistic Sodiation Mechanism of Black Phosphorus for Sodium Ion Batteries by First-Principles Calculations J. Phys. Chem. C 2015, 119, 15041-15046 10.1021/acs.jpcc.5b05482
30. 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 10.1038/ncomms4217
31. See, K. A.; Leskes, M.; Griffin, J. M.; Britto, S.; Matthews, P. D.; Emly, A.; Van der Ven, A.; Wright, D. S.; Morris, A. J.; Grey, C. P.; Seshadri, R. Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li-S Battery System J. Am. Chem. Soc. 2014, 136, 16368-16377 10.1021/ja508982p
32. Jung, H.; Allan, P. K.; Hu, Y.-Y.; Borkiewicz, O. J.; Wang, X.-L.; Han, W.-Q.; Du, L.-S.; Pickard, C. J.; Chupas, P. J.; Chapman, K. W.; Morris, A. J.; Grey, C. P. Elucidation of the Local and Long-Range Structural Changes that Occur in Germanium Anodes in Lithium-Ion Batteries Chem. Mater. 2015, 27, 1031-1041 10.1021/cm504312x
33. Pourpoint, F.; Kolassiba, A.; Gervais, C.; Azaïs, T.; Bonhomme-Coury, L.; Bonhomme, C.; Mauri, F. First Principles Calculations of NMR Parameters in Biocompatible Materials Science: The Case Study of Calcium Phosphates, β-and γ-Ca (PO3) 2. Combination with MAS-J Experiments Chem. Mater. 2007, 19, 6367-6369 10.1021/cm7028432
34. Sneddon, S.; Dawson, D. M.; Pickard, C. J.; Ashbrook, S. E. Calculating NMR Parameters in Aluminophosphates: Evaluation of Dispersion correction schemes Phys. Chem. Chem. Phys. 2014, 16, 2660-2673 10.1039/c3cp54123a
35. Pickard, C. J.; Needs, R. J. High-Pressure Phases of Silane Phys. Rev. Lett. 2006, 97, 045504 10.1103/PhysRevLett.97.045504
36. Pickard, C. J.; Needs, R. J. Ab Initio Random Structure Searching J. Phys.: Condens. Matter 2011, 23, 053201 10.1088/0953-8984/23/5/053201
37. Morris, A. J.; Grey, C. P.; Pickard, C. J. Thermodynamically Stable Lithium Silicides and Germanides From Density Functional Theory Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 054111 10.1103/PhysRevB.90.054111
38. Morris, A. J.; Pickard, C. J.; Needs, R. J. Hydrogen/silicon Complexes in Silicon From Computational Searches Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 184102 10.1103/PhysRevB.78.184102
39. Morris, A. J.; Needs, R. J.; Salager, E.; Grey, C. P.; Pickard, C. J. Lithiation of Silicon via Lithium Zintl-Defect Complexes From First Principles Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 174108 10.1103/PhysRevB.87.174108
40. Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. J.; Refson, K.; Payne, M. First Principles Methods Using CASTEP Z. Kristallogr.-Cryst. Mater. 2005, 220, 567-570 10.1524/zkri.220.5.567.65075
41. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
42. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
43. Aydinol, M. K.; Kohan, A. F.; Ceder, G.; Cho, K.; Joannopoulos, J. 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
44. Pickard, C.; Mauri, F. All-Electron Magnetic Response With Pseudopotentials: NMR Chemical Shifts Phys. Rev. B: Condens. Matter Mater. Phys. 2001, 63, 245101 10.1103/PhysRevB.63.245101
45. Morris, A. J.; Nicholls, R. J.; Pickard, C. J.; Yates, J. R. OptaDOS: A Tool for Obtaining Density of States, Core-Level and Optical Spectra From Electronic Structure Codes Comput. Phys. Commun. 2014, 185, 1477-1485 10.1016/j.cpc.2014.02.013
46. Pickard, C. J.; Payne, M. C. Extrapolative Approaches to Brillouin-Zone Integration Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 4685-4693 10.1103/PhysRevB.59.4685
47. Pickard, C. J.; Payne, M. C. Second-Order k · p Perturbation Theory With Vanderbilt Pseudopotentials and Plane Waves Phys. Rev. B: Condens. Matter Mater. Phys. 2000, 62, 4383-4388 10.1103/PhysRevB.62.4383
48. Refson, K.; Tulip, P. R.; Clark, S. J. Variational Density-Functional Perturbation Theory for Dielectrics and Lattice Dynamics Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 155114 10.1103/PhysRevB.73.155114
49. McNellis, E. R.; Meyer, J.; Reuter, K. Azobenzene at Coinage Metal Surfaces: Role of Dispersive Van Der Waals Interactions Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 80, 205414 10.1103/PhysRevB.80.205414
50. Grimme, S. Semiempirical GGA-Type Density Functional Constructed With a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
51. Appalakondaiah, S.; Vaitheeswaran, G.; Lebègue, S.; Christensen, N. E.; Svane, A. Effect of Van der Waals Interactions on the Structural and Elastic Properties of Black Phosphorus Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 035105 10.1103/PhysRevB.86.035105
52. Bučko, T.; Lebègue, S.; Hafner, J.; ángyán, J. G. Tkatchenko-Scheffler van der Waals Correction Method with and without Self-Consistent Screening Applied to Solids Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 064110 10.1103/PhysRevB.87.064110
53. Reckien, W.; Janetzko, F.; Peintinger, M. F.; Bredow, T. Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems J. Comput. Chem. 2012, 33, 2023-2031 10.1002/jcc.23037
54. Von Schnering, H.; Wichelhaus, W. Die Lithiumphosphide LiP 5 und LiP 7. Zur Chemie und Strukturchemie der Phosphide und Polyphosphide, 4 Naturwissenschaften 1972, 59, 78-79 10.1007/BF00593471
55. 7 Z. Kristallogr. 1983, 164, 104-106
56. Honle, W.; von Schnering, H. Chemistry and Structural Chemistry of Phosphides and Polyphosphides. 23. Structure of LiP and KSb Z. Kristallogr.-Cryst. Mater. 1981, 155, 307-1314 10.1524/zkri.1981.155.3-4.307
57. 3P Acta Crystallogr., Sect. E: Struct. Rep. Online 2007, 63, i97-i98 10.1107/S1600536807008422
58. -3-Gruppen Naturwissenschaften 1973, 60, 104-104 10.1007/BF00610412
59. Ozisik, H.; Colakoglu, K.; Deligoz, E.; Ozisik, H. First Principles Study on the Structural, Electronic, and Elastic Properties of Na-As Systems Solid State Commun. 2011, 151, 1349-1354 10.1016/j.ssc.2011.06.019
60. Ivanov, A. S.; Morris, A. J.; Bozhenko, K. V.; Pickard, C. J.; Boldyrev, A. I. Inorganic Double-Helix Structures of Unusually Simple Lithium-Phosphorus Species Angew. Chem., Int. Ed. 2012, 51, 8330-8333 10.1002/anie.201201843
61. auf der Günne, J. S.; Kaczmarek, S.; van Wüllen, L.; Eckert, H.; Paschke, D.; Foecker, A. J.; Jeitschko, W. Solid-State NMR Connectivity Studies in Dipolarly Coupled Inorganic Networks: Crystal Structure and Site Assignments for the Lithium Polyphosphide LiP5 J. Solid State Chem. 1999, 147, 341-349 10.1006/jssc.1999.8336
62. Laskowski, R.; Blaha, P.; Tran, F. Assessment of DFT Functionals With NMR Chemical Shifts Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 195130 10.1103/PhysRevB.87.195130
63. Rehr, A.; Guerra, F.; Parkin, S.; Hope, H.; Kauzlarich, S. M. KSb2, a New Structure Composed of Ribbons of Edge-Shared Six-Membered Sb Rings Inorg. Chem. 1995, 34, 6218-6220 10.1021/ic00128a040
64. Abicht, H.-P.; Honle, W.v. Schnering, H. G. Zur Chemie und Strukturchemie von Phosphiden und Polyphosphiden. 36. Tetrakaliumhexaphosphid: Darstellung, Struktur und Eigenschaften von α-K4P6 und β-K4P6 Z. Anorg. Allg. Chem. 1984, 519, 7-23 10.1002/zaac.19845191202
65. von Schnering, H. G.; Hartweg, M.; Hartweg, U.; Honle, W. K4P3, eine Verbindung mit dem Radikalanion Angew. Chem. 1989, 101, 98-99 10.1002/ange.19891010134
66. 5 J. Alloys Compd. 2004, 370, 110-113 10.1016/j.jallcom.2003.09.107