Computational characterization of lightweight multilayer MXene Li-ion battery anodes

Applied Physics Letters

Volumn 108, Issue 2, 2016, Pages

  Ashton, Michael ^a   Hennig, Richard G ^a   Sinnott, Susan B ^a,b  

^a J Crayton Pruitt Family Department of Biomedical Engineering   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANODES; CARBIDES; CARBON DIOXIDE; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DIFFUSION; ELECTRIC BATTERIES; ELECTRODES; LITHIUM; LITHIUM-ION BATTERIES; MONOLAYERS; MULTILAYERS; REACTION KINETICS; SCANDIUM COMPOUNDS; TRANSITION METALS;

BI-LAYER STRUCTURE; DISPERSION-CORRECTED DENSITY FUNCTIONAL; ENERGY STORAGE APPLICATIONS; GRAVIMETRIC CAPACITY; HIGH-PERFORMANCE ANODES; MINIMUM ENERGY PATHS; REVERSIBLE CAPACITY; TRANSITION METAL CARBIDE;

DIFFUSION BARRIERS;

EID: 84954349176     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4939745     Document Type: Article

References (50)

1. J. M. Tarascon and M. Armand, " Issues and challenges facing rechargeable lithium batteries," Nature 414 (6861), 359-367 (2001). 10.1038/35104644
2. J. B. Goodenough and K. S. Park, " The Li-ion rechargeable battery: A perspective," J. Am. Chem. Soc. 135 (4), 1167-1176 (2013). 10.1021/ja3091438
3. M. S. Whittingham, " Lithium batteries and cathode materials," Chem. Rev. 104 (10), 4271-4301 (2004). 10.1021/cr020731c
4. 4C3 (MXene)," Chem. Commun. 50 (67), 9517-9520 (2014). 10.1039/C4CC03366C
5. 2," Mater. Sci. Eng. B 191, 33-40 (2015). 10.1016/j.mseb.2014.10.009
6. 2C," Scr. Mater. 108, 147-150 (2015).
7. C. Eames and M. S. Islam, " Ion intercalation into two-dimensional transition-metal carbides: Global screening for new high-capacity battery materials," J. Am. Chem. Soc. 136 (46), 16270-16276 (2014). 10.1021/ja508154e
8. 2 MXene as a high capacity electrode material for metal (Li, Na, K, Ca) ion batteries," ACS Appl. Mater. Interfaces 6 (14), 11173-11179 (2014). 10.1021/am501144q
9. Y. Xie, M. Naguib, V. N. Mochalin, M. W. Barsoum, Y. Gogotsi, X. Yu, K. W. Nam, X. Q. Yang, A. I. Kolesnikov, and P. R. C. Kent, " Role of surface structure on Li-ion energy storage capacity of two-dimensional transition-metal carbides," J. Am. Chem. Soc. 136 (17), 6385-6394 (2014). 10.1021/ja501520b
10. (N) phases: A new class of solids; Thermodynamically stable nanolaminates," Prog. Solid State Chem. 28 (1-4), 201-281 (2000). 10.1016/S0079-6786(00)00006-6
11. 2SnC (M = Ti, Hf, Nb or Zr)," J. Eur. Ceram. Soc. 20 (14), 2619-2625 (2000). 10.1016/S0955-2219(00)00127-8
12. 2SnC (M = Ti, Zr, Hf and Nb)," Scr. Mater. 37 (10), 1583-1591 (1997). 10.1016/S1359-6462(97)00288-1
13. n phases: Materials science and thin-film processing," Thin Solid Films 518 (8), 1851-1878 (2010). 10.1016/j.tsf.2009.07.184
14. 0.5," Metall. Mater. Trans. A 31 (7), 1857-1865 (2000). 10.1007/s11661-006-0243-3
15. (2)AlC," J. Alloys Compd. 347 (1-2), 271-278 (2002). 10.1016/S0925-8388(02)00756-9
16. 3Si(Al)C-2 solid solutions from elemental powders," J. Eur. Ceram. Soc. 26 (12), 2373-2380 (2006).
17. M. Naguib, J. Halim, J. Lu, K. M. Cook, L. Hultman, Y. Gogotsi, and M. W. Barsoum, " New two-dimensional niobium and vanadium carbides as promising materials for Li-ion batteries," J. Am. Chem. Soc. 135 (43), 15966-15969 (2013). 10.1021/ja405735d
18. M. Naguib, V. N. Mochalin, M. W. Barsoum, and Y. Gogotsi, " 25th anniversary article: MXenes: A new family of two-dimensional materials," Adv. Mater. 26 (7), 992-1005 (2014). 10.1002/adma.201304138
19. M. Naguib, O. Mashtalir, J. Carle, V. Presser, J. Lu, L. Hultman, Y. Gogotsi, and M. W. Barsoum, " Two-dimensional transition metal carbides," ACS Nano 6 (2), 1322-1331 (2012). 10.1021/nn204153h
20. D. A. Dikin, S. Stankovich, E. J. Zimney, R. D. Piner, G. H. B. Dommett, G. Evmenenko, S. T. Nguyen, and R. S. Ruoff, " Preparation and characterization of graphene oxide paper," Nature 448 (7152), 457-460 (2007). 10.1038/nature06016
21. M. Naguib, J. Come, B. Dyatkin, V. Presser, P. L. Taberna, P. Simon, M. W. Barsoum, and Y. Gogotsi, " MXene: A promising transition metal carbide anode for lithium-ion batteries," Electrochem. Commun. 16 (1), 61-64 (2012). 10.1016/j.elecom.2012.01.002
22. M. R. Lukatskaya, O. Mashtalir, C. E. Ren, Y. Dall'Agnese, P. Rozier, P. L. Taberna, M. Naguib, P. Simon, M. W. Barsoum, and Y. Gogotsi, " Cation intercalation and high volumetric capacitance of two-dimensional titanium carbide," Science 341 (6153), 1502-1505 (2013). 10.1126/science.1241488
23. G. Ceder, Y. M. Chiang, D. R. Sadoway, M. K. Aydinol, Y. I. Jang, and B. Huang, " Identification of cathode materials for lithium batteries guided by first-principles calculations," Nature 392 (6677), 694-696 (1998). 10.1038/33647
24. M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. Joannopoulos, " Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides," Phys. Rev. B. 56 (3), 1354-1365 (1997). 10.1103/PhysRevB.56.1354
25. G. Ceder, M. K. Aydinol, and A. F. Kohan, " Application of first-principles calculations to the design of rechargeable Li-batteries," Comput. Mater. Sci. 8 (1-2), 161-169 (1997). 10.1016/S0927-0256(97)00029-3
26. 2 by decomposition and intercalation of hydroxides," J. Electrochem. Soc. 145 (3), 887-891 (1998).
27. 2 phases," Solid State Ionics 53, 370-375 (1992). 10.1016/0167-2738(92)90402-B
28. 2 (X = F, OH) monolayer," J. Am. Chem. Soc. 134 (40), 16909-16916 (2012). 10.1021/ja308463r
29. Y. Xie, Y. Dall'Agnese, M. Naguib, Y. Gogotsi, M. W. Barsoum, H. L. Zhuang, and P. R. C. Kent, " Prediction and characterization of MXene nanosheet anodes for non-lithium-ion batteries," ACS Nano 8 (9), 9606-9615 (2014). 10.1021/nn503921j
30. G. Kresse and J. Furthmüller, " Software VASP, vienna (1999)," Phys. Rev. B 54 (16), 11169 (1996). 10.1103/PhysRevB.54.11169
31. P. E. Blochl, " Projector augmented-wave method," Phys. Rev. B 50 (24), 17953-17979 (1994). 10.1103/PhysRevB.50.17953
32. J. P. Perdew, K. Burke, and M. Ernzerhof, " Generalized gradient approximation made simple," Phys. Rev. Lett. 77 (18), 3865 (1996). 10.1103/PhysRevLett.77.3865
33. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, " A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu," J. Chem. Phys. 132 (15), 154104 (2010). 10.1063/1.3382344
34. H. Rydberg, M. Dion, N. Jacobson, E. Schröder, P. Hyldgaard, S. I. Simak, D. C. Langreth, and B. I. Lundqvist, " Van der Waals density functional for layered structures," Phys. Rev. Lett. 91 (12), 126402 (2003). 10.1103/PhysRevLett.91.126402
35. A. Tkatchenko, R. A. DiStasio, Jr., R. Car, and M. Scheffler, " Accurate and efficient method for many-body van der Waals interactions," Phys. Rev. Lett. 108 (23), 236402 (2012). 10.1103/PhysRevLett.108.236402
36. J. Klimeš, D. R. Bowler, and A. Michaelides, " Van der Waals density functionals applied to solids," Phys. Rev. B 83 (19), 195131 (2011). 10.1103/PhysRevB.83.195131
37. J. Klimes, D. R. Bowler, and A. Michaelides, " Chemical accuracy for the van der Waals density functional," J. Phys. Condens. Matter 22 (2), 022201 (2010). 10.1088/0953-8984/22/2/022201
38. H. J. Monkhorst and J. D. Pack, " Special points for Brillouin-zone integrations," Phys. Rev. B 13 (12), 5188-5192 (1976). 10.1103/PhysRevB.13.5188
39. 2," Adv. Mater. 23 (37), 4248-4253 (2011). 10.1002/adma.201102306
40. n+1Xn (X = C, N) monolayers," Phys. Rev. B 87 (23), 235441 (2013). 10.1103/PhysRevB.87.235441
41. M. Ashton, K. Mathew, R. G. Hennig, and S. B. Sinnott, " Predicted surface composition and thermodynamic stability of MXenes in solution," J. Phys. Chem. C (submitted).
42. H. L. Zhuang and R. G. Hennig, " Electronic structures of single-layer boron pnictides," Appl. Phys. Lett. 101 (15), 153109 (2012). 10.1063/1.4758465
43. 2 MXenes," (unpublished).
44. (2) from DFTB calculations," J. Solid State Chem. 207, 42-48 (2013). 10.1016/j.jssc.2013.09.010
45. M. Khazaei, M. Arai, T. Sasaki, M. Estili, and Y. Sakka, " Two-dimensional molybdenum carbides: Potential thermoelectric materials of the MXene family," Phys. Chem. Chem. Phys. 16 (17), 7841-7849 (2014). 10.1039/c4cp00467a
46. W. Tipton, C. R. Bealing, K. Mathew, and R. G. Hennig, " Structures, phase stabilities, and electric potentials of Li-Si battery anode materials," Phys. Rev. B 87, 184114 (2013). 10.1103/PhysRevB.87.184114
47. T. Ohzuku, N. Matoba, and K. Sawai, " Direct evidence on anomalous expansion of graphite-negative electrodes on first charge by dilatometry," J. Power Sources 97-98, 73-77 (2001). 10.1016/S0378-7753(01)00590-0
48. M. T. McDowell, S. W. Lee, I. Ryu, H. Wu, W. Nix, J. W. Choi, and Y. Cui, " Novel size and surface oxide effects in silicon nanowires as lithium battery anodes," Nano Lett. 11, 4018-4025 (2011). 10.1021/nl202630n
49. G. Henkelman, B. P. Uberuaga, and H. Jonsson, " A climbing image nudged elastic band method for finding saddle points and minimum energy paths," J. Chem. Phys. 113 (22), 9901-9904 (2000). 10.1063/1.1329672
50. 3: A new layered ternary carbide," J. Am. Ceram. Soc. 91 (2), 636-639 (2008). 10.1111/j.1551-2916.2007.02136.x