Ion intercalation into two-dimensional transition-metal carbides: Global screening for new high-capacity battery materials

Journal of the American Chemical Society

Volumn 136, Issue 46, 2014, Pages 16270-16276

  Eames, Christopher ^a   Islam, M Saiful ^a  

^a University of Bath Claverton Down   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANODES; CARBIDES; DENSITY FUNCTIONAL THEORY; ELECTRIC BATTERIES; INTERCALATION; IONS; LITHIUM; NIOBIUM COMPOUNDS; SCANDIUM; SCANDIUM COMPOUNDS; SECONDARY BATTERIES; SODIUM COMPOUNDS;

DENSITY FUNCTIONAL THEORY METHODS; ELECTROCHEMICAL PERFORMANCE; FUNCTIONALIZED SURFACES; GRAVIMETRIC CAPACITY; LIGHT TRANSITION METALS; SURFACE FUNCTIONAL GROUPS; TRANSITION METAL CARBIDE; TRANSITION-METAL CARBIDES;

TRANSITION METALS;

CHROMIUM; LITHIUM ION; MAGNESIUM ION; POTASSIUM ION; SODIUM ION; TITANIUM; TRANSITION ELEMENT; ZIRCONIUM;

ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRIC BATTERY; ELECTRIC POTENTIAL; ELECTRODE; GRAVIMETRY; INTERCALATION COMPLEX; PARTICLE SIZE; SURFACE PROPERTY;

EID: 84913583273     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja508154e     Document Type: Article

References (51)

1. Naguib, M.; Kurtoglu, M.; Presser, V.; Lu, J.; Niu, J.; Heon, M.; Hultman, L.; Gogotsi, Y.; Barsoum, M. W. Adv. Mater. 2011, 23, 4248-4253
2. Naguib, M.; Mashtalir, O.; Carle, J.; Presser, V.; Lu, J.; Hultman, L.; Gogotsi, Y.; Barsoum, M. W. ACS Nano 2012, 6, 1322-1331
3. Lukatskaya, M. R.; Mashtalir, O.; Ren, C. E.; Dall'Agnese, Y.; Rozier, P.; Taberna, P.-L.; Naguib, M.; Simon, P.; Barsoum, M. W.; Gogotsi, Y. Science 2013, 341, 1502-1505
4. Mashtalir, O.; Naguib, M.; Mochalin, V. N.; Dall'Agnese, Y.; Heon, M.; Barsoum, M. W.; Gogotsi, Y. Nat. Commun. 2013, 4 1716
5. Naguib, M.; Come, J.; Dyatkin, B.; Presser, V.; Taberna, P.-L.; Simon, P.; Barsoum, M. W.; Gogotsi, Y. Electrochem. Commun. 2012, 16, 61-64
6. Yeon, S.-H.; Jung, K.-N.; Yoon, S.; Shin, K.-H.; Jin, C.-S. J. Phys. Chem. Solids 2013, 74, 1045-1055
7. Naguib, M.; Mochalin, V. N.; Barsoum, M. W.; Gogotsi, Y. Adv. Mater. 2014, 26, 992-1005
8. Khazaei, M.; Arai, M.; Sasaki, T.; Estili, M.; Sakka, Y. Phys. Chem. Chem. Phys. 2014, 16, 7841-7849
9. Peng, X.; Peng, L.; Wu, C.; Xie, Y. Chem. Soc. Rev. 2014, 43, 3303-3323
10. Hoffman, E. N.; Vinson, D. W.; Sindelar, R. L.; Tallman, D. J.; Kohse, G.; Barsoum, M. W. Nucl. Eng. Des. 2012, 244, 17-24
11. Khazaei, M.; Arai, M.; Sasaki, T.; Chung, C.-Y.; Venkataramanan, N. S.; Estili, M.; Sakka, Y.; Kawazoe, Y. Adv. Funct. Mater. 2013, 23, 2185-2192
12. Hu, Q. K.; Sun, D.; Wu, Q.; Wang, H.; Wang, L.; Liu, B.; Zhou, A.; He, J. J. Phys. Chem. A 2013, 117, 14253-14260
13. Gao, Q.; Zhao, X.; Xiao, Y.; Zhao, D.; Cao, M. Nanoscale 2014, 6, 6151-6157
14. Zhao, S. J.; Kang, W.; Xue, J. Appl. Phys. Lett. 2014, 104 133106
15. Kurtoglu, M.; Naguib, M.; Gogotsi, Y.; Barsoum, M. W. MRS Commun. 2012, 2, 133-137
16. Shein, I. R.; Ivanovskii, A. L. Comput. Mater. Sci. 2012, 65, 104-114
17. Tang, Q.; Zhou, Z.; Shen, P. J. Am. Chem. Soc. 2012, 134, 16909-16916
18. Xie, Y.; Kent, P. R. C. Phys. Rev. B 2013, 87 235441
19. Gan, L.-Y.; Huang, D.; Schwingenschlögl, U. J. Mater. Chem. A 2013, 1, 13672-13678
20. Enyashin, A. N.; Ivanovskii, A. L. Comput. Theor. Chem. 2012, 989, 27-32
21. Enyashin, A. N.; Ivanovskii, A. L. J. Solid State Chem. 2013, 207, 42-48
22. Enyashin, A. N.; Ivanovskii, A. L. J. Phys. Chem. C 2013, 117, 13637-13643
23. Wang, S.; Li, J.-X.; Du, Y.-L.; Cui, C. Comput. Mater. Sci. 2014, 83, 290-293
24. Tarascon, J. M.; Armand, M. Nature 2001, 414, 359-367
25. Whittingham, M. S. Dalton Trans. 2008, 5424-5431
26. Ellis, B. L.; Lee, K. T.; Nazar, L. F. Chem. Mater. 2010, 22, 691-714
27. Goodenough, J. B.; Park, K.-S. J. Am. Chem. Soc. 2013, 135, 1167-1176
28. Islam, M. S.; Fisher, C. A. J. Chem. Soc. Rev. 2014, 43, 185-204
29. Palomares, V.; Casas-Cabanas, M.; Castillo-Martnez, E.; Han, M. H.; Rojo, T. Energy Environ. Sci. 2013, 6, 2312-2337
30. Dahbi, M.; Yabuuchi, N.; Kubota, K.; Tokiwa, K.; Komaba, S. Phys. Chem. Chem. Phys. 2014, 16, 15007-15028
31. Yoo, H. D.; Shterenberg, I.; Gofer, Y.; Gershinsky, G.; Pour, N.; Aurbach, D. Energy Environ. Sci. 2013, 6, 2265-2279
32. Noorden, R. V. Nature 2014, 507, 26-28
33. Naguib, M.; Halim, J.; Lu, J.; Cook, K. M.; Hultman, L.; Gogotsi, Y.; Barsoum, M. W. J. Am. Chem. Soc. 2013, 135, 15966-15969
34. Eames, C.; Armstrong, A. R.; Bruce, P. G.; Islam, M. S. Chem. Mater. 2012, 24, 2155-2161
35. Schroeder, M.; Eames, C.; Tompsett, D. A.; Lieser, G.; Islam, M. S. Phys. Chem. Chem. Phys. 2013, 15, 20473-20479
36. Clark, J. M.; Eames, C.; Reynaud, M.; Rousse, G.; Chotard, J.-N.; Tarascon, J.-M.; Islam, M. S. J. Mater. Chem. A 2014, 2, 7446-7453
37. Eames, C.; Clark, J. M.; Rousse, G.; Tarascon, J.-M.; Islam, M. S. Chem. Mater. 2014, 26, 3672-3678
38. Armstrong, A. R.; Lyness, C.; Panchmatia, P. M.; Islam, M. S.; Bruce, P. G. Nat. Mater. 2011, 10, 223-229
39. Armstrong, A. R.; Kuganathan, N.; Islam, M. S.; Bruce, P. G. J. Am. Chem. Soc. 2011, 133, 13031-13035
40. Tompsett, D. A.; Parker, S. C.; Islam, M. S. J. Am. Chem. Soc. 2014, 136, 1418-1426
41. Curtarolo, S.; Hart, G. L. W.; Nardelli, M. B.; Mingo, N.; Sanvito, S.; Levy, O. Nat. Mater. 2013, 12, 191-201
42. Mueller, T.; Hautier, G.; Jain, A.; Ceder, G. Chem. Mater. 2011, 23, 3854-3862
43. Jain, A.; Hautier, G.; Moore, C. J.; Ong, S.-P.; Fischer, C. C.; Mueller, T.; Persson, K. A.; Ceder, G. Comput. Mater. Sci. 2011, 50, 2295-2310
44. Jalem, R.; Nakayama, M.; Kasuga, T. J. Mater. Chem. A 2014, 2, 720-734
45. Kirklin, S.; Meredig, B.; Wolverton, C. Adv. Energy Mater. 2013, 3, 252-262
46. Kresse, G.; Furthmüller, J. Phys. Rev. B. Condens. Matter 1996, 54, 11169-11186
47. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
48. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
49. Shi, C.; Beidaghi, M.; Naguib, M.; Mashtalir, O.; Gogotsi, Y.; Billinge, S. J. L. Phys. Rev. Lett. 2014, 112 125501
50. Ceder, G.; Aydinol, M. K.; Kohan, A. F. Comput. Mater. Sci. 1997, 8, 161-169
51. Xie, Y.; Naguib, M.; Mochalin, V. N.; Barsoum, M. W.; Gogotsi, Y.; Yu, X.; Nam, K.-W.; Yang, X.-Q.; Kolesnikov, A. I.; Kent, P. R. C. J. Am. Chem. Soc. 2014, 136, 6385-6394