2D Electrides as Promising Anode Materials for Na-Ion Batteries from First-Principles Study

ACS Applied Materials and Interfaces

Volumn 7, Issue 43, 2015, Pages 24016-24022

  Hu, Junping ^a,c   Xu, Bo ^b   Yang, Shengyuan A ^c   Guan, Shan ^a,c   Ouyang, Chuying ^b   Yao, Yugui ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

^b JIANGXI NORMAL UNIVERSITY   (China)

^c SINGAPORE UNIVERSITY OF TECHNOLOGY AND DESIGN   (Singapore)

Author keywords

2D electride; anode material; diffusion barrier; Na ion batteries; open circuit voltage

Indexed keywords

CALCIUM; DIFFUSION BARRIERS; ELECTRIC BATTERIES; ELECTRODES; ELECTRON EMISSION; IONS; LITHIUM COMPOUNDS; MONOLAYERS; OPEN CIRCUIT VOLTAGE; SECONDARY BATTERIES;

ANODE MATERIAL; CHEMICAL STOICHIOMETRY; ELECTRIDES; ELECTRONIC CONDUCTION; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES STUDY; NA-ION BATTERIES; SPECIFIC CAPACITIES;

ANODES;

EID: 84946752213     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.5b06847     Document Type: Article

References (50)

1. Armand, M.; Tarascon, J.-M. Building Better Batteries Nature 2008, 451, 652-657 10.1038/451652a
2. Suo, L. M.; Hu, Y. S.; Li, H.; Armand, M.; Chen, L. Q. A New Class of Solvent-in-Salt Electrolyte for High-Energy Rechargeable Metallic Lithium Batteries Nat. Commun. 2013, 4, 1481-1490 10.1038/ncomms2513
3. Zu, C. X.; Li, H. Thermodynamic analysis on energy densities of batteries Energy Environ. Sci. 2011, 4, 2614-2624 10.1039/c0ee00777c
4. 2 and its Electrochemical Behavior as Cathode in Sodium Cells J. Mater. Chem. 2002, 12, 1142-1147 10.1039/b108830k
5. 15 Nanorods as Cathode Material of Rechargeable Sodium-Based Batteries J. Power Sources 2011, 196, 814-819 10.1016/j.jpowsour.2010.07.062
6. Bhide, A.; Hariharan, K. Solid State Ionics 2011, 192, 360-363 10.1016/j.ssi.2010.04.022
7. Li, G. B.; Yue, X.; Luo, G. X.; Zhao, J. J. Electrode Potential and Activation Energy of Sodium Transition-metal Oxides as Cathode Materials for Sodium Batteries: A First-principles Investigation Comput. Mater. Sci. 2015, 106, 15-22 10.1016/j.commatsci.2015.04.027
8. Lu, Y. H.; Wang, L.; Cheng, J. G.; Goodenough, J. B. Prussian Blue: A New Framework of Electrode Materials for Sodium Batteries Chem. Commun. 2012, 48, 6544-6546 10.1039/c2cc31777j
9. 4 Chem. Mater. 2010, 22, 4126-4128 10.1021/cm101377h
10. 3 as Novel Electrode Material for Sodium Ion Batteries Electrochem. Commun. 2012, 14, 86-89 10.1016/j.elecom.2011.11.009
11. 2F/Graphene Sandwich Structure for High-Performance Cathode of ASodium-Ion Battery Phys. Chem. Chem. Phys. 2013, 15, 13032-13037 10.1039/c3cp52408f
12. Yabuuchi, N.; Kubota, K.; Dahbi, M.; Komaba, S. Research Development on Sodium-Ion Batteries Chem. Rev. 2014, 114, 11636-11682 10.1021/cr500192f
13. Ling, C.; Mizuno, F. Boron-doped Graphene as a Promising Anode for Na-ion Batteries Phys. Chem. Chem. Phys. 2014, 16, 10419-10424 10.1039/c4cp01045k
14. 2 as Anode for Sodium-Ion Batteries J. Power Sources 2014, 268, 279-286 10.1016/j.jpowsour.2014.06.049
15. 2/graphene Composite Paper for Sodium-ion Battery Electrodes ACS Nano 2014, 8, 1759-1770 10.1021/nn406156b
16. 7 for Roomerature Sodium-Ion Batteries Adv. Energy Mater. 2013, 3, 1186-1195 10.1002/aenm.201300139
17. Wang, Y. S.; Yu, X. Q.; Xu, S. Y.; Bai, J. M.; Xiao, R. J.; Hu, Y. S.; Li, H.; Yang, X. Q.; Chen, L. Q.; Huang, X. J. A Zero-Strain Layered Metal Oxide as the Negative Electrode for Long-Life Sodium-Ion Batteries Nat. Commun. 2013, 4, 2365 10.1038/ncomms3365
18. Lee, K.; Kim, S. W.; Toda, Y.; Matsuishi, S.; Hosono, H. Dicalcium Nitride as a Two-Dimensional Electride with an Anionic Electron Layer Nature 2013, 494, 336-341 10.1038/nature11812
19. Inoshita, T.; Jeong, S.; Hamada, N.; Hosono, H. Exploration for Two-Dimensional Electrides via Database Screening and Ab Initio Calculation Phys. Rev. X 2014, 4, 031023 10.1103/PhysRevX.4.031023
20. Tada, T.; Takemoto, S.; Matsuishi, S.; Hosono, H. High-Throughput Ab Initio Screening for Two-Dimensional Electride Materials Inorg. Chem. 2014, 53, 10347-10358 10.1021/ic501362b
21. 2NX (M = Ca, Sr, Ba; X = □, H, Cl or Br) Solid State Sci. 2002, 4, 575-584 10.1016/S1293-2558(02)01300-6
22. Walsh, A.; Scanlon, D. O. Electron Excess in Alkaline Earth Sub-Nitrides: 2D Electron Gas or 3D Electride? J. Mater. Chem. C 2013, 1, 3525-3528 10.1039/c3tc30690a
23. Zhao, S. T.; Li, Z. Y.; Yang, J. L. Obtaining Two-Dimensional Electron Gas in Free Space without Resorting to Electron Doping: an Electride Based Design J. Am. Chem. Soc. 2014, 136, 13313-13318 10.1021/ja5065125
24. 2C-Based Two-Dimensional Negative Electrode J. Electrochem. Soc. 2012, 159, A1368-A1373 10.1149/2.003208jes
25. Naguib, M.; Halim, J.; Lu, J.; Cook, K. M.; Hultman, L.; Gogotsi, Y.; Barsoum, M. W. New Two-Dimensional Niobium and Vanadium Carbides as Promising Materials for Li-Ion Batteries J. Am. Chem. Soc. 2013, 135, 15966-15969 10.1021/ja405735d
26. 2 MXene as a High Capacity Electrode Material for Metal (Li, Na, K, Ca) Ion Batteries ACS Appl. Mater. Interfaces 2014, 6, 11173-11179 10.1021/am501144q
27. Naguib, M.; Come, J.; Dyatkin, B.; Presser, V.; Taberna, P. L.; Simon, P.; Barsoum, M. W.; Gogotsi, Y. MXene: A Promising Transition Metal Carbide Anode for Lithium-ion Batteries Electrochem. Commun. 2012, 16, 61-64 10.1016/j.elecom.2012.01.002
28. Xie, Y.; Naguib, M.; Mochalin, V. N.; Barsoum, M. W.; Gogotsi, Y.; Yu, X. Q.; Nam, K. W.; Yang, X. Q.; Kolesnikov, A. I.; Kent, P. R. Role of Surface Structure on Li-ion Energy Storage Capacity of Two-dimensional Transition-metal Carbides J. Am. Chem. Soc. 2014, 136, 6385-6394 10.1021/ja501520b
29. Ihm, J.; Zunger, A.; Cohen, M. L. Momentum-space Formalism for the Total Energy of Solids J. Phys. C: Solid State Phys. 1979, 12, 4409-4421 10.1088/0022-3719/12/21/009
30. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
31. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
32. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-energy Calculations Using a Plane-wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
33. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-zone Integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
34. 2N (X = Ca, Sr): A First-Principles Study Sci. Rep. 2015, 5, 12285 10.1038/srep12285
35. Xie, Y.; Dall' Agnese, Y.; Naguib, M.; Gogotsi, Y.; Barsoum, M. W.; Zhuang, H. L.; Kent, P. R. Prediction and Characterization of MXene Nanosheet Anodes for Non-Lithium-Ion Batteries ACS Nano 2014, 8, 9606-9615 10.1021/nn503921j
36. Zarinejad, M.; Liu, Y. Dependence of Transformation Temperatures of NiTi-based Shape-Memory Alloys on the Number and Concentration of Valence Electrons Adv. Funct. Mater. 2008, 18, 2789-2794 10.1002/adfm.200701423
37. Taber, K. S. Mediating Mental Models of Metals: Acknowledging the Priority of the Learner's Prior learning Sci. Educ. 2003, 87, 732-758 10.1002/sce.10079
38. Callister, W. D.; Rethwisch, D. G. Materials Science and Engineering: An Introduction; New York: Wiley, 2007; Vol. 7, pp 665-715.
39. Henkelman, G.; Jónsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9978-9985 10.1063/1.1323224
40. Nakada, K.; Ishii, A. Migration of Adatom Adsorption on Graphene using DFT Calculation Solid State Commun. 2011, 151, 13-16 10.1016/j.ssc.2010.10.036
41. 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
42. Zhao, J.; Zhao, L. W.; Chihara, K.; Okada, S.; Yamaki, J.; Matsumoto, S.; Kuze, S.; Nakane, K. Electrochemical and Thermal Properties of Hard Carbon-Type Anodes for Na-ion Batteries J. Power Sources 2013, 244, 752-757 10.1016/j.jpowsour.2013.06.109
43. 12 as a Sodium-ion Battery Anode Material Chem. Mater. 2014, 26, 7067-7072 10.1021/cm5035358
44. 7: Lowest Voltage Ever Reported Oxide Insertion Electrode for Sodium Ion Batteries Chem. Mater. 2011, 23, 4109-4111 10.1021/cm202076g
45. Senguttuvan, P.; Rousse, G.; Arroyo y de Dompablo, M. E.; Vezin, H.; Tarascon, J. M.; Palacin, M. R. Low-Potential Sodium Insertion in a NASICON-Type Structure Through the Ti(III)/Ti(II) Redox Couple J. Am. Chem. Soc. 2013, 135, 3897-3903 10.1021/ja311044t
46. Abouimrane, A.; Weng, W.; Eltayeb, H.; Cui, Y. J.; Niklas, J.; Poluektov, O.; Amine, K. Sodium Insertion in Carboxylate Based Materials and Their Application in 3.6 V Full Sodium Cells Energy Environ. Sci. 2012, 5, 9632-9638 10.1039/c2ee22864e
47. 4 Phys. Chem. Chem. Phys. 2013, 15, 2945-2953 10.1039/c2cp44572g
48. Komaba, S.; Matsuura, Y.; Ishikawa, T.; Yabuuchi, N.; Murata, W.; Kuze, S. Redox Reaction of Sn-Polyacrylate Electrodes in Aprotic Na Cell Electrochem. Commun. 2012, 21, 65-68 10.1016/j.elecom.2012.05.017
49. Qian, J. F.; Chen, Y.; Wu, L.; Cao, Y. L.; Ai, X. P.; Yang, H. X. High capacity Na-Storage and Superior Cyclability of Nanocomposite Sb/C Anode for Na-Ion Batteries Chem. Commun. 2012, 48, 7070-7072 10.1039/c2cc32730a
50. 2N-A 2D ″Excess Electron″ Compound; Synthetic Routes and Crystal Chemistry J. Mater. Chem. 2000, 10, 1635-1641 10.1039/b001911i