Dehydrogenation kinetics of magnesium hydride investigated by DFT and experiment

Computational Materials Science

Volumn 49, Issue 1 SUPPL., 2010, Pages

  Wu, Guangxin ^a   Zhang, Jieyu ^a   Li, Qian ^a   Wu, Yongquan ^a   Chou, Kuochih ^a,b   Bao, Xinhua ^a  

^a SHANGHAI UNIVERSITY   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

Author keywords

Dehydrogenation pathways; Energy barriers; First principles calculations; Magnesium hydride

Indexed keywords

DEHYDROGENATION KINETICS; FIRST-PRINCIPLES CALCULATION; HYDROGEN DESORPTION; MAGNESIUM HYDRIDE; NUDGED ELASTIC BAND; PERIODIC DENSITY FUNCTIONAL THEORY; RATE-CONTROLLING; REACTION BARRIERS;

BALL MILLING; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; DESORPTION; ENERGY BARRIERS; MAGNESIUM;

ACTIVATION ENERGY;

EID: 77955430186     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.02.048     Document Type: Article

References (30)

1. P. Vajeeston, P. Ravindran, B.C. Hauback, H. Fjellvag, A. Kjekshus, S. Furuseth, and M. Hanfland Phys. Rev. B 73 2006 224102
2. H. Reule, M. Hirscher, A. Weihardt, and H. Kronmuller J. Alloys Compd. 305 2000 246
3. B. Sakintuna, F. Lamari-Darkrim, and M. Hirscher Int. J. Hydrogen Energy 32 2007 1121
4. G. Liang, J. Huot, S. Boily, A. Van Neste, and R. Schulz J. Alloys Compd. 292 1999 247
5. W. Oelerich, T. Klassen, and R. Bormann J. Alloys Compd. 315 2001 237
6. H.G. Schimmel, M.R. Johnson, G.J. Kearley, A.J. Ramirez-Cuesta, J. Huot, and F.M. Mulder J. Alloys Compd. 393 2005 1
7. M. Tsuda, W.A. Dino, H. Nakanishi, and H. Kasai J. Phys. Soc. Jpn. 73 2004 2628
8. M. Tsuda, W.A. Dino, H. Kasai, H. Nakanishi, and H. Aikawa Thin Solid Films 509 2006 157
9. A.J. Du, S.C. Smith, X.D. Yao, and G.Q. Lu Surf. Sci. 600 2006 1854
10. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
11. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
12. P.E. Blochl Phys. Rev. B 50 1994 17953
13. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
14. W.H. Press, S.A. Teukolsky, W.T. Vetterling, and B.P. Flannery Numerical recipes in Fortran 90: the art of parallel scientific computing second ed. 1996 Cambridge University Press New York (NY)
15. G. Henkelman, B.P. Uberuaga, and H. Jonsson J. Chem. Phys. 113 2000 9901
16. L.E. Sutton Table of Interatomic Distances and Configuration in Molecules and Ions 1965 Chemical Society London
17. J.A. Kerr CRC Handbook of Chemistry and Physics 1999-2000 2000 CRC Press Boca Raton, Florida
18. D.E. Jiang, and E.A. Carter Surf. Sci. 547 2003 85
19. R. Yu, and P.K. Lam Phys. Rev. B 37 1988 8730
20. P. Vajeeston, P. Ravindran, A. Kjekshus, and H. Fjellvag Phys. Rev. Lett. 89 2002 175506
21. B. Bogdanovic, K. Bohmhammel, B. Christ, A. Reiser, K. Schlichte, R. Vehlen, and U. Wolf J. Alloys Compd. 282 1999 84
22. B. Delley J. Chem. Phys. 113 2000 7756
23. J.J. Liang Appl. Phys. A: Mater. Sci. Process. 80 2005 173
24. G.X. Wu, J.Y. Zhang, Y.Q. Wu, Q. Li, K.C. Chou, and X.H. Bao Acta Phys. -Chim. Sin. 24 2008 55
25. K.-C. Chou, Q. Li, Q. Lin, L.-J. Jiang, and K.-D. Xu Int. J. Hydrogen Energy 30 2005 301
26. K.-C. Chou, and K. Xu Intermetallics 15 2007 767
27. A.J. Du, S.C. Smith, and G.Q. Lu J. Phys. Chem. C 111 2007 8360
28. J.F. Fernandez, and C.R. Sanchez J. Alloys Compd. 340 2002 189
29. J. Huot, G. Liang, S. Boily, A. Van Neste, and R. Schulz J. Alloys Compd. 293-295 1999 495
30. N. Hanada, T. Ichikawa, and H. Fujii J. Phys. Chem. B 109 2005 7188