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Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations
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1.
1. R. D. Cortright, R. R. Davda, and J. A. Dumestic, Nature 418, 964 (2002).
http://dx.doi.org/10.1038/nature01009
2.
2. L. Schlapbach and A. Zuttel, Nature 414, 353 (2001).
http://dx.doi.org/10.1038/35104634
3.
3. J. H. Dai, Y. Song, and R. Yang, Int. J. Hyd. Energy 36, 12939 (2011).
http://dx.doi.org/10.1016/j.ijhydene.2011.07.062
4.
4. J. H. Dai, Y. Song, and R. Yang, J. Phys. Chem. C 114, 11328 (2010).
http://dx.doi.org/10.1021/jp103066g
5.
5.US, DOE, EERE, Fuel Cell Technologies Program Multi-Year Research, Development and Demonstration Plan, Section 3.3.
6.
6. A. Zaluska, L. Zaluski, and J. O. S. Olsen, J. Allo. Comp. 288, 217 (1999).
http://dx.doi.org/10.1016/S0925-8388(99)00073-0
7.
7. P. Vajeeston, P. Ravindran, B. C. Hauback, H. Fjellvag, A. Kjekshus, S. Furuseth, and M. Hanfland, Phys. Rev. B 73, 224102 (2006).
http://dx.doi.org/10.1103/PhysRevB.73.224102
8.
8. M. G. Veron, H. Troiani, and F. C. Gennari, Carbon 49, 2413 (2011).
http://dx.doi.org/10.1016/j.carbon.2011.02.008
9.
9. S. Milosevic, I. Milanovic, B. P. Mamula, A. Dukic, D. Rajnovic, L. Pasquini, and J. G. Novakovic, Intl. J. Hyd. Energy. 38, 12223 (2013).
http://dx.doi.org/10.1016/j.ijhydene.2013.06.083
10.
10. P. Li, Q. Wan, Z. Li, F. Zhai, Y. Li, L. Cui, X. Qu, and A. A. Volinsky, J. Power Sources 239, 201 (2013).
http://dx.doi.org/10.1016/j.jpowsour.2013.03.096
11.
11. Y. Song, Z. X. Guo, and R. Yang, Phys. Rev. B 69, 094205 (2004).
http://dx.doi.org/10.1103/PhysRevB.69.094205
12.
12. M. Ramzan, T. Hussain, and R. Ahuja, Appl. Phys. Lett. 94, 221910 (2009).
http://dx.doi.org/10.1063/1.3152250
13.
13. A. Roy, A. Janotti, and C. G. Van de Walle, Appl. Phys. Lett. 102, 033902 (2013).
http://dx.doi.org/10.1063/1.4788746
14.
14. N. Hanada, T. Ichigawa, and H. Fujii, J. Phys. Chem. B 109, 7188 (2005).
http://dx.doi.org/10.1021/jp044576c
15.
15. J. J. Tang, X. B. Yang, M. Chen, M. Zhu, and Y. J. Zhao, J. Phys. Chem. C 116, 14943 (2012).
http://dx.doi.org/10.1021/jp303480c
16.
16. G. Liang and R. Schulz, J. Matt. Sci. 38, 1179 (2003).
http://dx.doi.org/10.1023/A:1022889100360
17.
17. X. Q. Zeng, L. F. Cheng, J. X. Zou, W. J. Ding, H. Y. Tian, and C. Buckley, J. Appl. Phys. 111, 093720 (2012).
http://dx.doi.org/10.1063/1.4714549
18.
18. M. G. Shelyapina, D. Fruchart, and P. Wolfers, Intl. J. Hyd. Energy. 35, 2025 (2010).
http://dx.doi.org/10.1016/j.ijhydene.2009.12.171
19.
19. S. Er, D. Tiwari, G. A. de Wijs, and G. Brocks, Phys. Rev. B 79, 024105 (2009).
http://dx.doi.org/10.1103/PhysRevB.79.024105
20.
20. T. Kelkar and S. Pal, J. Mater. Chem. 19, 4348 (2009).
http://dx.doi.org/10.1039/b901115c
21.
21. X. B. Xiao, W. B. Zhang, W. Y. Yu, N. Wang, and B. Y. Tang, Phys. B 404, 2234 (2009).
http://dx.doi.org/10.1016/j.physb.2009.04.013
22.
22. M. Ernzerhof and G. Scuseria, J. Chem. Phys. 110, 5029 (1999).
http://dx.doi.org/10.1063/1.478401
23.
23. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999).
http://dx.doi.org/10.1063/1.478522
24.
24. T. A. Maark, T. Hussain, and R. Ahuja, Intl. J. Hyd. Energy 37, 9112 (2012).
http://dx.doi.org/10.1016/j.ijhydene.2012.03.038
25.
25. W. Kohn and L. Sham, J. Phys. Rev. A 140, 1133 (1965).
http://dx.doi.org/10.1103/PhysRev.140.A1133
26.
26. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
http://dx.doi.org/10.1103/PhysRevB.47.558
27.
27. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
http://dx.doi.org/10.1103/PhysRevB.54.11169
28.
28. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
http://dx.doi.org/10.1103/PhysRevLett.77.3865
29.
29. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
http://dx.doi.org/10.1103/PhysRevB.13.5188
30.
30. S. Li, P. Jena, and R. Ahuja, Phys. Rev. B 74, 132106 (2006).
http://dx.doi.org/10.1103/PhysRevB.74.132106
31.
31. B. Bogdanovic, K. Bohmhammel, B. Christ, A. Reiser et al., J. Alloys Compd. 282, 84 (1999).
http://dx.doi.org/10.1016/S0925-8388(98)00829-9
32.
32. R. C. Lochan and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 1357 (2006).
http://dx.doi.org/10.1039/b515409j
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/content/aip/journal/adva/3/10/10.1063/1.4826521
2013-10-18
2014-09-17

Abstract

This study deals with the investigations of structural, electronic and thermodynamic properties of MgH doped with selected transition metals (TMs) by means of hybrid density functional theory (PBE0). On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM’s. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies.

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Scitation: Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations
http://aip.metastore.ingenta.com/content/aip/journal/adva/3/10/10.1063/1.4826521
10.1063/1.4826521
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