Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study

Journal of Power Sources

Volumn 278, Issue , 2015, Pages 197-202

  Legrain, Fleur ^a   Malyi, Oleksandr ^a   Manzhos, Sergei ^a  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

Amorphous; Lithium ion batteries; Magnesium ion batteries; Sodium ion batteries; Titanium dioxide

Indexed keywords

AMORPHOUS MATERIALS; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ENERGY GAP; LITHIUM; LITHIUM ALLOYS; LITHIUM COMPOUNDS; MAGNESIUM; METAL IONS; OXIDE MINERALS; TITANIUM; TITANIUM DIOXIDE;

CRYSTALLINE PHASIS; DENSITY FUNCTIONAL THEORY STUDIES; ELECTROCHEMICAL STORAGE; ELECTRODE MATERIAL; FIRST-PRINCIPLES STUDY; LITHIUM-ION BATTERY; MAGNESIUM IONS; SODIUM ION BATTERIES;

LITHIUM BATTERIES;

EID: 84919639220     PISSN: 03787753     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpowsour.2014.12.058     Document Type: Article

References (71)

1. D.C. Sorescu, S. Civiš, and K.D. Jordan J. Phys. Chem. C 118 2014 1628 1639
2. K. Müller, D. Lu, S.D. Senanayake, and D.E. Starr J. Phys. Chem. C 118 2013 1576 1586
3. H.M. Upadhyaya, S. Senthilarasu, M.-H. Hsu, and D.K. Kumar Sol. Energy Mater. Sol. Cells 119 2013 291 295
4. Z. Ning, Y. Fu, and H. Tian Energy & Environ. Sci. 3 2010 1170 1181
5. H.S. Jung, and J.-K. Lee J. Phys. Chem. Lett. 4 2013 1682 1693
6. L. Wu, D. Bresser, D. Buchholz, G. Giffin, C.R. Castro, A. Ochel, and S. Passerini Adv. Energy Mater. 2014 1401142
7. D. Deng, M.G. Kim, J.Y. Lee, and J. Cho Energy & Environ. Sci. 2 2009 818 837
8. Y. Xu, E. Memarzadeh Lotfabad, H. Wang, B. Farbod, Z. Xu, A. Kohandehghan, and D. Mitlin Chem. Commun. 49 2013 8973 8975
9. J.P. Huang, D.D. Yuan, H.Z. Zhang, Y.L. Cao, G.R. Li, H.X. Yang, and X.P. Gao RSC Adv. 3 2013 12593 12597
10. Hatazawa T., Nakayama Y., Noda K., Sai-Cheong C., Google patents, 2004.
11. Z. Sun, X. Huang, M. Muhler, W. Schuhmann, and E. Ventosa Chem. Commun. 50 2014 5506 5509
12. Z. Yang, D. Choi, S. Kerisit, K.M. Rosso, D. Wang, J. Zhang, G. Graff, and J. Liu J. Power Sources 192 2009 588 598
13. J.B. Goodenough, and Y. Kim Chem. Mater. 22 2009 587 603
14. S.-T. Myung, M. Kikuchi, C.S. Yoon, H. Yashiro, S.-J. Kim, Y.-K. Sun, and B. Scrosati Energy & Environ. Sci. 6 2013 2609 2614
15. C.W. Mason, I. Yeo, K. Saravanan, and P. Balaya RSC Adv. 3 2013 2935 2941
16. M.K. Aydinol, A.F. Kohan, and G. Ceder J. Power Sources 68 1997 664 668
17. M.S. Islam, and C.A.J. Fisher Chem. Soc. Rev. 43 2014 185 204
18. S. Manzhos, and G. Giorgi Challenges 4 2013 116 135
19. N. Kopidakis, K.D. Benkstein, J. van de Lagemaat, and A.J. Frank J. Phys. Chem. B 107 2003 11307 11315
20. S.E. Koops, B.C. O'Regan, P.R.F. Barnes, and J.R. Durrant J. Am. Chem. Soc. 131 2009 4808 4818
21. H. Wang, and L.M. Peter J. Phys. Chem. C 116 2012 10468 10475
22. Y. Shi, Y. Wang, M. Zhang, and X. Dong Phys. Chem. Chem. Phys. 13 2011 14590 14597
23. 2 as cathode material in rechargeable Mg batteries with polyethylene oxyde based gel electrolyte ACSSI-2014 24-27 June 2014 (Singapore)
24. H. Xiong, M.D. Slater, M. Balasubramanian, C.S. Johnson, and T. Rajh J. Phys. Chem. Lett. 2 2011 2560 2565
25. S. Lunell, A. Stashans, L. Ojamäe, H. Lindström, and A. Hagfeldt J. Am. Chem. Soc. 119 1997 7374 7380
26. A.G. Dylla, G. Henkelman, and K.J. Stevenson Accounts Chem. Res. 46 2013 1104 1112
27. M.V. Koudriachova, N.M. Harrison, and S.W. de Leeuw Phys. Rev. B 65 2002 235423
28. B.J. Morgan, and P.A. Madden Phys. Rev. B 86 2012 035147
29. B.J. Morgan, and G.W. Watson Phys. Rev. B 82 2010 144119
30. D. Panduwinata, and J.D. Gale J. Mater. Chem. 19 2009 3931 3940
31. C. Arrouvel, S.C. Parker, and M.S. Islam Chem. Mater. 21 2009 4778 4783
32. M.V. Koudriachova, and N.M. Harrison J. Mater. Chem. 16 2006 1973 1977
33. M.V. Koudriachova, N.M. Harrison, and S.W. de Leeuw Phys. Rev. Lett. 86 2001 1275 1278
34. C.L. Olson, J. Nelson, and M.S. Islam J. Phys. Chem. B 110 2006 9995 10001
35. W.J.H. Borghols, D. Lützenkirchen-Hecht, U. Haake, W. Chan, U. Lafont, E.M. Kelder, E.R.H. van Eck, A.P.M. Kentgens, F.M. Mulder, and M. Wagemaker J. Electrochem. Soc. 157 2010 A582 A588
36. M. Hibino, K. Abe, M. Mochizuki, and M. Miyayama J. Power Sources 126 2004 139 143
37. X. Sun, M. Xie, J.J. Travis, G. Wang, H. Sun, J. Lian, and S.M. George J. Phys. Chem. C 117 2013 22497 22508
38. F. Hai-Tao, L. Min, W. Da-Wei, S. Tao, G. Dong-Sheng, L. Feng, Z. Jigang, S. Tsun-Kong, and C. Hui-Ming Nanotechnology 20 2009 225701
39. H. Yildirim, J.P. Greeley, and S.K.R.S. Sankaranarayanan ACS Appl. Mater. Interfaces 6 2014 18962 18970
40. R.D. Eithiraj, and K.R. Geethalakshmi Chem. Phys. Lett. 585 2013 138 142
41. K. Kaur, and C.V. Singh Energy Procedia 29 2012 291 299
42. X. Tang, X. Liu, L. Zhang, Y. Xing, and Y. Tian Chem. Phys. 441 2014 121 127
43. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133 A1138
44. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
45. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993 2006
46. M.S. José, A. Emilio, D.G. Julian, G. Alberto, J. Javier, O. Pablo, and S.-P. Daniel J. Phys. Condens. Matter 14 2002 2745
47. C. Kittel Introduction to Solid State Physics eighth ed. 2005 Wiley Hoboken, NJ
48. CRC Handbook of Chemistry and Physics 64th ed. 1983 CRC Boca Raton, FL
49. CRC Handbook of Chemistry and Physics 67th ed. 1986 CRC Cleveland, Ohio
50. M.W. Chase, C.A. Davies, J.R. Downey, D.J. Frurip, R.A. McDonald, and A.N. Syverud JANAF Thermodynamical Tables, 3rd ed J. Phys. Chem. Reference Data 14 Suppl. 1 1985 1680
51. B.A. Hamad Eur. Phys. J. B 70 2009 163 169
52. M. Lazzeri, A. Vittadini, and A. Selloni Phys. Rev. B 63 2001 155409
53. H.G. Yang, C.H. Sun, S.Z. Qiao, J. Zou, G. Liu, S.C. Smith, H.M. Cheng, and G.Q. Lu Nature 453 2008 638 641
54. B. Prasai, B. Cai, M.K. Underwood, J. Lewis, and D.A. Drabold J. Mater. Sci. 47 2012 7515 7521
55. V. Petkov, G. Holzhüter, U. Tröge, T. Gerber, and B. Himmel J. Non-Crystalline Solids 231 1998 17 30
56. G.A.F. Seber Multivariate Observations 1984 John Wiley & Sons Hoboken, NJ
57. H. Spath Cluster Dissection and Analysis: Theory, FORTRAN Programs, Examples 1985 Halsted Press New York
58. T. Peng, K. Fan, D. Zhao, and J. Chen J. Phys. Chem. C 114 2010 22346 22351
59. J. Hubbard Proc. R. Soc. Lond. Ser. A. Math. Phys. Sci. 277 1964 237 259
60. J. Hubbard Proc. R. Soc. Lond. Ser. A. Math. Phys. Sci. 281 1964 401 419
61. A. Augustsson, A. Henningsson, S.M. Butorin, H. Siegbahn, J. Nordgren, and J.-H. Guo J. Chem. Phys. 119 2003 3983 3987
62. A. Henningsson, H. Rensmo, A. Sandell, H. Siegbahn, S. Södergren, H. Lindström, and A. Hagfeldt J. Chem. Phys. 118 2003 5607 5612
63. J.H. Richter, A. Henningsson, P.G. Karlsson, M.P. Andersson, P. Uvdal, H. Siegbahn, and A. Sandell Phys. Rev. B 71 2005 235418
64. S. Södergren, H. Siegbahn, H. Rensmo, H. Lindström, A. Hagfeldt, and S.-E. Lindquist J. Phys. Chem. B 101 1997 3087 3090
65. A.T. Brant, N.C. Giles, and L.E. Halliburton J. Appl. Phys. 113 2013 053712
66. P. Deák, J. Kullgren, and T. Frauenheim Phys. Status solidi (RRL) - Rapid Res. Lett. 8 2014 583 586
67. E. Finazzi, C. Di Valentin, G. Pacchioni, and A. Selloni J. Chem. Phys. 129 2008 154113
68. S.-G. Park, B. Magyari-Köpe, and Y. Nishi Phys. Rev. B 82 2010 115109
69. J. Stausholm-Møller, H.H. Kristoffersen, B. Hinnemann, G.K.H. Madsen, and B. Hammer J. Chem. Phys. 133 2010 144708
70. K. Yang, Y. Dai, B. Huang, and Y.P. Feng Phys. Rev. B 81 2010 033202
71. J.P. Allen, and G.W. Watson Phys. Chem. Chem. Phys. 16 2014 21016 21031