Dehydrogenation properties of epitaxial (1 0 0) MgH2/TiH 2 multilayers-A DFT study

Computational Materials Science

Volumn 50, Issue 10, 2011, Pages 2960-2966

  Tao, Shu Xia ^a   Notten, Peter H L ^a   Van Santen, Rutger A ^a   Jansen, Antonius P J ^a  

^a Laboratory of Inorganic Chemistry and Catalysis   (Netherlands)

Author keywords

Hydrogen desorption energy; Hydrogen storage; Mg Ti multilayers

Indexed keywords

DEHYDROGENATION PROPERTIES; DESORPTION ENERGY; DFT CALCULATION; DFT STUDY; HYDROGEN CYCLING; HYDROGEN DESORPTION; STRUCTURAL CHANGE; STRUCTURAL DEFORMATION;

DESORPTION; EPITAXIAL GROWTH; FLUORSPAR; HYDROGEN STORAGE; HYDROGENATION; MULTILAYERS; OXIDE MINERALS; PHASE INTERFACES; THERMODYNAMICS;

HYDROGEN;

EID: 79959521957     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.05.014     Document Type: Article

References (43)

1. L. Schlapbach, and A. Züttel Nature 414 2001 353
2. B. Bogdanovic, K. Bohmhammel, B. Christ, A. Reiser, K. Schlichte, R. Vehlen, and U. Wolf J. Alloys Compd. 282 1999 84
3. P. Villars, Pearson's Handbook Crystallographic Data for Intermetallic Phases, ASM International, 1997.
4. P. Vajeeston, P. Ravindran, A. Kjekshus, and H. Fjellvg Phys. Rev. Lett. 89 2002 175506
5. G. Liang, J. Huot, S. Boily, A. Van Neste, and R. Schulz J. Alloys Compd. 292 1999 247
6. G. Liang, J. Huot, S. Boily, A. Van Neste, and R. Schulz J. Alloys Compd. 282 1999 86
7. G. Liang, and R. Schulz J. Mater. Sci. 38 2003 1179
8. T. Mitchell, S. Diplas, P. Tsakiropoulos, J.F. Watts, and J.A.D. Matthew Philos. Mag. A 82 2002 841
9. R.A.H. Niessen, and P.H.L. Notten Electrochem. Solid-State Lett. 8 2005 A534
10. P. Vermeulen, R.A.H. Niessen, and P.H.L. Notten Electrochem. Commun. 8 2006 27
11. D.M. Borsa, A. Baldi, M. Pasturel, H. Schreuders, B. Dam, R. Griessen, P. Vermeulen, and P.H.L. Notten Appl. Phys. Lett. 88 2006 241910
12. P. Vermeulen, R.A.H. Niessen, D.M. Borsa, B. Dam, R. Griessen, and P.H.L. Notten Electrochem. Solid-State Lett. 9 2006 A520
13. K. Asano, H. Enoki, and E. Akiba J. Alloys Compd. 480 2009 558
14. C.X. Shang, M. Bououdina, Y. Song, and Z.X. Guo Int. J. Hydrogen Energy 29 2004 73
15. Y.J. Choi, J. Lu, H.Y. Sohn, and Z.Z. Fang J. Power Sources 180 2008 491
16. Y.J. Choi, J. Lu, H.Y. Sohn, Z.Z. Fang, and E. Rönnebro J. Phys. Chem. C 180 2009 19344
17. J. Lu, Y. Choi, Z.Z. Fang, H.Y. Sohn, and E. Rönnebro J. Am. Chem. Soc. 131 2009 15843
18. J. Lu, Y. Choi, Z.Z. Fang, H.Y. Sohn, and E. Rönnebro J. Am. Chem. Soc. 132 2010 6616
19. S. Rousselot, M.P. Bichat, D. Guay, and L. Roué ECS Trans. 16 2009 91
20. S. Rousselot, M.P. Bichat, D. Guay, and L. Roué J. Electrochem. Soc. 156 2009 A967
21. S. Rousselot, D. Guay, and L. Roué J. Power Sources 195 2010 4370
22. W.P. Kalisvaart, H.J. Wondergem, F. Bakker, and P.H.L. Notten J. Mater. Res. 22 2007 1640
23. W.P. Kalisvaart, and P.H.L. Notten J. Mater. Res. 23 2008 2179
24. M. Slaman, B. Dam, M. Pasturel, D.M. Borsa, H. Schreuders, J.H. Rector, and R. Griessen Sens. Actuators B 123 2007 538
25. D.M. Borsa, R. Gremaud, A. Baldi, H. Schreuders, J.H. Rector, B. Kooi, P. Vermeulen, P.H.L. Notten, B. Dam, and R. Griessen Phys. Rev. B 75 2007 205408
26. A. Baldi, D.M. Borsa, H. Schreuders, J.H. Rector, T. Atmakidis, M. Bakkerc, H.A. Zondagc, W.G.J. van Helden, B. Dam, and R. Griessen J. Mater. Sci. 38 2003 1179
27. P. Vermeulen, P.C.J. Graat, H.J. Wondergem, and P.H.L. Notten Int. J. Hydrogen Energy 33 2008 5646
28. B.R. Pauw, W.P. Kalisvaart, S.X. Tao, M.T.M. Koper, A.P.J. Jansen, and P.H.L. Notten Acta Mater. 56 2008 948
29. S. Er, D. Tiwari, G.A. de Wijs, and G. Brocks Phys, Rev. B 79 2009 024105
30. C.P. Broedersz, R. Gremaud, H. Schreuders, B. Dam, O.M. Lovvik, and R. Griessen Phys. Rev. B 77 2008 024204
31. P. Vermeulen, E.F.M.J. van Thiel, and P.H.L. Notten Chem. Eur. J. 13 2007 9892
32. S.X. Tao, P.H.L. Notten, R.A. van Santen, and A.P.J. Jansen Phys. Rev. B 82 2009 125448
33. A. Baldi, M. Gonzalez-Silveira, V. Palmisano, B. Dam, and R. Griessen Phys. Rew. Lett. 102 2009 226102
34. A. Baldi, V. Palmisano, M. Gonzalez-Silveira, Y. Pivak, M. Slaman, H. Schreuders, B. Dam, and R. Griessen Appl. Phys. Lett. 95 2009 071903
35. X. Tan, C.T. Harrower, B. Shalchi-Amirkhiz, and D. Mitlin Int. J. Hydrogen Energy 34 2009 7741
36. B. Zahiri, C.T. Harrower, B.S. Amirkhiz, and D. Mitlin Appl. Phys. Lett. 95 2009 103114
37. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
38. G. Kresse, and J. Furthmüller J. Comput. Mater. Sci. 6 1996 15
39. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
40. J.P. Perdew J. Phys.: Condens. Matter 172 1991 1
41. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
42. P.E. Blöchl Phys. Rev. B 50 1994 17953
43. S.X. Tao, P.H.L. Notten, R.A. van Santen, and A.P.J. Jansen Phys. Rev. B 79 2009 144121