First-principles investigation of Mg2CoH5 complex hydride

Transactions of Nonferrous Metals Society of China (English Edition)

Volumn 19, Issue 1, 2009, Pages 205-209

  ZHANG, Jian ^a   ZHOU, Dian wu ^a   LIU, Jin shui ^a  

^a HUNAN UNIVERSITY   (China)

Author keywords

density functional theory; electronic structure; formation enthalpy; Mg2CoH5

Indexed keywords

CRYSTAL ATOMIC STRUCTURE; CRYSTAL STRUCTURE; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENTHALPY; LATTICE CONSTANTS; MECHANISMS; PROGRAMMING THEORY; THERMODYNAMIC STABILITY;

BONDING CHARACTERISTICS; CHARGE DENSITY DISTRIBUTIONS; ENERGY BANDS; FIRST-PRINCIPLES; FORMATION ENTHALPY; MG2COH5; POWDER DIFFRACTION; STRUCTURE PARAMETERS; THERMAL STABILITY;

DENSITY FUNCTIONAL THEORY;

EID: 58649113235     PISSN: 10036326     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1003-6326(08)60253-8     Document Type: Article

References (21)

1. SAKINTUNA B., WEINBERGER B., LAMARI-DARKRIM F., HIRSCHER M., and DOGAN B. Metal hydride materials for solid hydrogen storage: A review [J]. Int J Hydrogen Energy 32 (2007) 1121-1140
2. 2 nanocrystals [J]. J Alloys Comp 455 (2008) 432-439
3. YVON K., and BUSCHOW K.H.J. Encyclopedia of materials: Science and technology [M] (2004), Elsevier Ltd., Oxford 1-6
4. 4- anions [J]. Inorg Chem 24 (1985) 4177-4180
5. HUAIYU S., HAIRUO X., YUNTAO W., and XINGGUO L. Synthesis and hydrogen storage behavior of Mg-Co-H system at nanometer scale [J]. J Solid State Chem 177 (2004) 3626-3632
6. 5 produced by reactive mechanical milling [J]. J Alloys Comp 464 (2007) 111-117
7. 4 [J]. Phys Rev B 76 (2007) 075125-075132
8. 2 [J]. Phys Rev B 72 (2005) 073107-073110
9. VELIKOKHATNYI O.I., and KUMTA P.N. Energetics of lithium-magnesium imide-magnesium amide and lithium hydride reaction for hydrogen storage: An ab initio study [J]. Mater Sci Eng B 140 (2007) 114-122
10. DELLEY B. Analytic energy derivatives in the numerical local-density-functional approach [J]. J Chem Phys 94 (1991) 7245-7250
11. HOHENBERG P.C., and KOHN W. Inhomogeneous electron gas [J]. Phys Rev 136 (1964) B864-B871
12. KOHN W., and SHAM L.J. Self-consistent equations including exchange and correlation effects [J]. Phys Rev 140 (1965) A1133-A1138
13. PERDEW J.P., BURK K., and ERNZERHOF M. Generalized gradient approximation made simple [J]. Phys Rev Lett 77 (2006) 3865-3868
14. KITTEL C. Introduction to solid state physics, Ch.13 [M] (1986), John Wiley and Sons, Inc., New York
15. FUKAI Y. The metal-hydrogen system [M] (1993), Springer-Verleg, Berlin
16. 4 [J]. Phys Rev B 59 (1999) 11746-11754
17. 6 complex hydrides [J]. Phys Rev B 70 (2004) 165105-165111
18. YANG J., SUDIK A., and WOLVERTON C. Activation of hydrogen storage materials in the Li-Mg-N-H system: Effect on storage properties [J]. J Alloys Comp 430 (2007) 334-338
19. SONG Y., and GUO Z.X. Electronic structure, stability and bonding of the Li-N-H hydrogen storage system [J]. Phys Rev B 74 (2006) 195120-195126
20. 5 units from powder neutron diffraction data [J]. J Solid State Chem 40 (1981) 352-360
21. 4- anions [J]. Inorg Chem 23 (1984) 1953-1957