First principles screening of destabilized metal hydrides for high capacity H2 storage using scandium

Journal of Alloys and Compounds

Volumn 446-447, Issue , 2007, Pages 23-27

  Alapati, Sudhakar V ^a   Johnson, J Karl ^b,c   Sholl, David S ^a,c  

^a CARNEGIE MELLON UNIVERSITY   (United States)

^b University of Pittsburgh   (United States)

^c NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

Computer simulations; Hydrogen absorbing materials; Metal hydrides; Thermodynamic properties

Indexed keywords

COMPUTER SIMULATION; HYDROGEN STORAGE ALLOYS; REACTION KINETICS; SCREENING; THERMODYNAMICS;

HYDROGEN ABSORBING MATERIALS; METAL HYDRIDES;

HYDRIDES;

EID: 35148837276     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2006.10.166     Document Type: Article

References (34)

1. Schlapbach L., and Züttel A. Nature 414 (2001) 353
2. National Hydrogen Energy Roadmap, US Department of Energy, http://www.eere.energy.gov/hydrogenandfuelcells/pdfs/hydrogen_posture_plan.pdf, 2002, p. 17.
3. DOE Hydrogen Storage Targets, http://www.eere.energy.gov/hydrogenandfuelcells/mypp/pdfs/storage.pdf.
4. A Multiyear Plan for the Hydrogen R&D Program: Rationale, Structure, and Technology Roadmaps, US Department of Energy, http://www.eere.energy.gov/hydrogenandfuelcells/pdfs/bk28424.pdf, 1999, p. 32.
5. Züttel A. Mater. Today 6 (2003) 24
6. Vajo J.J., Skeith S.L., and Meters F. J. Phys. Chem. B 109 (2005) 3719
7. Vajo J.J., Mertens F., Ahn C.C., Robert C., Bowman J., and Fultz B. J. Phys. Chem. B 108 (2004) 13977
8. Chen P., Xiong Z., Luo J., Lin J., and Tan K.L. J. Phys. Chem. B 107 (2003) 10967
9. Chen P., Xiong Z., Luo J., Lin J., and Tan K.L. Nature 420 (2002) 302
10. Aoki M., Miwa K., Noritake T., Kitahara G., Nakamori Y., Orimo S., and Towata S. Appl. Phys. A 80 (2005) 1409
11. Pinkerton F.E., Meisner G.P., Meyer M.S., Balogh M.P., and Kundrat M.D. J. Phys. Chem. B 109 (2005) 6
12. IEA/DOE/SNL, Hydride Databases available at Hydride Information Center, Sandia National Laboratories, http://hydpark.ca.sandia.gov.
13. NIST Chemistry Webbook, NIST Standard Reference Database Number 69, in: P.J. Linstrom, W.G. Mallard (Eds.), National Institute of Standards and Technology, Gaithersburh MD, 2005, p. 20889.
14. Alapati S.V., Johnson J.K., and Sholl D.S. J. Phys. Chem. B 110 (2006) 8769
15. J.F. Stampfer, The Scandium Hydrogen System, Los Alamos Sci. Lab. Report, LA-3473, 1966.
16. Lieberman M.L., and Wahlbeck P.G. J. Phys. Chem. 69 (1965) 3514
17. Mueller W.M., Blackledge J.P., and Libowitz G.G. Metal Hydrides (1968), Academic Press, New York, NY
18. F.D. Manchester (Ed.), Phase Diagrams of Binary Hydrogen Alloys, ASM International, Materials Park, OH, c2000.
19. Yoshida M., Ishibashi H., Susa K., Ogura T., and Akiba E. J. Alloys Compd. 226 (1995) 161
20. S.V. Alapati, J.K. Johnson, D.S. Sholl, J. Phys. Chem. B, in press.
21. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
22. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
23. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
24. Kresse G., and Joubert D. Phys. Rev. B 59 (1758)
25. Wycoff R.W.G. The Structure of Crystals (1931), The Chemical Catalog Company Inc., New York
26. P. Villars, Pearson's Handbook: Crystallographic Data for Intermetallic Phases, Desk ed., ASM International, Materials Park, OH, 1997.
27. The Inorganic Crystal Structure Database (ICSD), http://www.fiz-informationsdienste.de/en/DB/icsd/.
28. K. Parlinski, Software PHONON, 2005.
29. Sorescu D., Sholl D.S., and Cugini A. J. Phys. Chem. B 107 (2003) 1988
30. Frankcombe T.J., Kroes G.-J., and Züttel A. Chem. Phys. Lett. 405 (2005) 73
31. Miwa K., Ohba N., Towata S., Nakamori Y., and Orimo S. Phys. Rev. B 69 (2004) 245120
32. Grochala W., and Edwards P.P. Chem. Rev. 104 (2004) 1283
33. Ackland G.J. J. Phys.: Condens. Matter 14 (2000) 2975
34. Soulié J.-P., Renaudin G., Icrný R., and Yvon K. J. Alloys Compd. 346 (2002) 200