Achieving high specific capacity through a two-electron reaction in hypothetical Li2VFSiO4: A first-principles investigation

Journal of the Electrochemical Society

Volumn 162, Issue 6, 2015, Pages A787-A792

  Li, Yunsong ^a   Huang, Baoling ^a   Cheng, Xuan ^b   Zhang, Ying ^b  

^a HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

^b XIAMEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; REDOX REACTIONS; SILICATES; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES INVESTIGATIONS; FLUORINE SUBSTITUTION; HIGH SPECIFIC CAPACITY; ION EXTRACTION; SPECIFIC CAPACITIES; TWO-ELECTRON REACTION; VOLUME VARIATION;

LITHIUM;

EID: 84928398350     PISSN: 00134651     EISSN: 19457111     Source Type: Journal    
DOI: 10.1149/2.0071506jes     Document Type: Article

References (31)

1. A. Nytén, A. Abouimrane, M. Armand, T. Gustafsson, and J. O. Thomas, Electrochem. Commun., 7, 156 (2005).
2. R. S. Fu, Y. S. Li, H. Yang, Y. Zhang, and X. Cheng, J. Electrochem. Soc., 160, A3048 (2013).
3. A. Liivat and J. O. Thomas, Comput. Mater. Sci., 50, 191 (2010).
4. R. Dominko, C. Sirisopanaporn, C. Masquelier, D. Hanzel, I. Arcon, and M. Gaberscek, J. Electrochem. Soc., 157, A1309 (2010).
5. Y. Li, X. Cheng, and Y. Zhang, J. Electrochem. Soc., 159, A69 (2012).
6. M. Armand and M. de Dompablo, J. Mater. Chem., 21, 10026 (2011).
7. Y. Li, X. Cheng, and Y. Zhang, Electrochim. Acta, 112, 670 (2013).
8. N. Marx, L. Croguennec, D. Carlier, A. Wattiaux, F. L. Cras, E. Suard, and C. Delmas, Dalton Trans., 39, 5108 (2010).
9. N. Recham, J. N. Chotard, J. C. Jumas, L. Laffont, M. Armand, and J. M. Tarascon, Chem. Mater., 22, 1142 (2009).
10. J. Barker, R. K. B. Gover, P. Burns, A. Bryan, M. Y. Saidi, and J. L. Swoyer, J. Power Sources, 146, 516 (2005).
11. J. Barker, M. Y. Saidi, and J. L. Swoyer, J. Electrochem. Soc., 150, A1394 (2003).
12. Y. Makimura, L. S. Cahill, Y. Iriyama, G. R. Goward, and L. F. Nazar, Chem. Mater., 20, 4240 (2008).
13. A. S. Prakash, P. Rozier, L. DuPont, H. Vezin, F. Sauvage, and J. M. Tarascon, Chem. Mater., 18, 407 (2005).
14. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
15. P. E. Blöchl, Phys. Rev. B, 50, 17953 (1994).
16. G. Kresse and J. Furthmüller, Phys. Rev. B, 54, 11169 (1996).
17. G. Kresse and J. Furthmuller, Comput. Mater. Sci., 6, 15 (1996).
18. G. Kresse and D. Joubert, Phys. Rev. B, 59, 1758 (1999).
19. C. L. Fu and K. M. Ho, Phys. Rev. B, 28, 5480 (1983).
20. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B, 44, 943 (1991).
21. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B, 48, 16929 (1993).
22. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B, 52, R5467 (1995).
23. M. E. Arroyo-de Dompablo, P. Rozier, M. Morcrette, and J. M. Tarascon, Chem. Mater., 19, 2411 (2007).
24. P. Millet and C. Satto, Mater. Res. Bull., 33, 1339 (1998).
25. M. E. A. y. de Dompablo, U. Amador, and J. M. Tarascon, J. Power Sources, 174, 1251 (2007).
26. A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson, APL Mater., 1, 011002 (2013).
27. A. Van der Ven, M. K. Aydinol, G. Ceder, G. Kresse, and J. Hafner, Phys. Rev. B, 58, 2975 (1998).
28. M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. Joannopoulos, Phys. Rev. B, 56, 1354 (1997).
29. M. E. Arroyo-de Dompablo, M. Armand, J. M. Tarascon, and U. Amador, Electrochem. Commun., 8, 1292 (2006).
30. J. B. Goodenough and Y. Kim, Chem. Mater., 22, 587 (2009).
31. F. Zhou, K. Kang, T. Maxisch, G. Ceder, and D. Morgan, Solid State Commun., 132, 181 (2004).