Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

被引：69

作者：

Hummelshoj, J. S. ^{[1
]}

Landis, D. D. ^{[1
]}

Voss, J. ^{[1
]}

Jiang, T. ^{[1
]}

Tekin, A. ^{[1
]}

Bork, N. ^{[1
]}

Dulak, M. ^{[1
]}

Mortensen, J. J. ^{[1
]}

Adamska, L. ^{[1
]}

Andersin, J. ^{[1
]}

Baran, J. D. ^{[1
]}

Barmparis, G. D. ^{[1
]}

Bell, F. ^{[1
]}

Bezanilla, A. L. ^{[1
]}

Bjork, J. ^{[1
]}

Bjorketun, M. E. ^{[1
]}

Bleken, F. ^{[1
]}

Buchter, F. ^{[1
]}

Burkle, M. ^{[1
]}

Burton, P. D. ^{[1
]}

Buus, B. B. ^{[1
]}

Calborean, A. ^{[1
]}

Calle-Vallejo, F. ^{[1
]}

Casolo, S. ^{[1
]}

Chandler, B. D. ^{[1
]}

Chi, D. H. ^{[1
]}

Czekaj, I. ^{[1
]}

Datta, S. ^{[1
]}

Datye, A. ^{[1
]}

DeLaRiva, A. ^{[1
]}

Despoja, V. ^{[1
]}

Dobrin, S. ^{[1
]}

Engelund, M. ^{[1
]}

Ferrighi, L. ^{[1
]}

Frondelius, P. ^{[1
]}

Fu, Q. ^{[1
]}

Fuentes, A. ^{[1
]}

Furst, J. ^{[1
]}

Garcia-Fuente, A. ^{[1
]}

Gavnholt, J. ^{[1
]}

Goeke, R. ^{[1
]}

Gudmundsdottir, S. ^{[1
]}

Hammond, K. D. ^{[1
]}

Hansen, H. A. ^{[1
]}

Hibbitts, D. ^{[1
]}

Hobi, E., Jr. ^{[1
]}

Howalt, J. G. ^{[1
]}

Hruby, S. L. ^{[1
]}

Huth, A. ^{[1
]}

Isaeva, L. ^{[1
]}

机构：

[1] Tech Univ Denmark, CAMD Summer Sch Elect Struct Theory & Mat Design, Ctr Atom Scale Mat Design, Dept Phys, DK-2800 Lyngby, Denmark

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 01期

关键词：

ab initio calculations; aluminium alloys; boron alloys; cobalt alloys; decomposition; density functional theory; electronic structure; hydrogen; hydrogen storage; iron alloys; lithium alloys; manganese alloys; nickel alloys; niobium alloys; potassium alloys; rhodium alloys; sodium alloys; thermodynamics; zinc alloys; HYDROGEN-STORAGE; COMPLEX HYDRIDES; DECOMPOSITION;

D O I：

10.1063/1.3148892

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys containing 1 alkali metal atom, Li, Na, or K (M-1); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M-2) plus two to five (BH4)(-) groups, i.e., M1M2(BH4)(2-5), using a number of model structures with trigonal, tetrahedral, octahedral, and free coordination of the metal borohydride complexes. Of the over 700 investigated structures, about 20 were predicted to form potentially stable alloys with promising decomposition energies. The M-1(Al/Mn/Fe)(BH4)(4), (Li/Na)Zn(BH4)(3), and (Na/K)(Ni/Co)(BH4)(3) alloys are found to be the most promising, followed by selected M-1(Nb/Rh)(BH4)(4) alloys.

引用

页数：9

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