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

J. S. Hummelshoj; D. D. Landis; J. Voss; Tao Jiang; A. Tekin; Nicolai Bork; M. Dulak; J.J. Mortensen; L. Adamska; J. Andersin; J. D. Baran; G. D. Barmparis; F. Bell; A. L. Bezanilla; J. Bjork; M. E. Bjorketun; F. Bleken; F. Buchter; M. Burkle; P. D. Burton; B. B. Buus; A. Calborean; F. Calle-Vallejo; S. Casolo; B. D. Chandler; D. H. Chi; I. Czekaj; S. Datta; A. Datye; A. DeLaRiva; V. Despoja; S. Dobrin; M. Engelund; L. Ferrighi; P. Frondelius; Q.J. Fu; A. Fuentes; Joachim A. Fürst; A. Garcia-Fuente; J. Gavnholt; R. Goeke; S. Gudmundsdottir; K. D. Hammond; H.A. Hansen; D. Hibbitts; E. Hobi; J. G. Howalt; S. L. Hruby; A. Huth; L. Isaeva; J. Jelic; I. J. T. Jensen; Katarzyna A. Kacprzak; A. Kelkkanen; D. Kelsey; D. S. Kesanakurthi; Jesper Kleis; P. J. Klupfel; I. Konstantinov; R. Korytar; P. Koskinen; C. Krishna; E. Kunkes; A.H. Larsen; J.M. Garcia-Lastra; H. Lin; O. Lopez-Acevedo; M. Mantega; J. I. Martinez; I. N. Mesa; D. J. Mowbray; J. S. G. Myrdal; Y. Natanzon; A. Nistor; T. Olsen; H. Park; L. S. Pedroza; V. Petzold; C. Plaisance; J. A. Rasmussen; Haiqing Ren; M. Rizzi; A. S. Ronco; C. Rostgaard; S. Saadi; L. A. Salguero; E. J. G. Santos; A. L. Schoenhalz; Junyang Shen; M. Smedemand; O. J. Stausholm-Moller; M. Stibius; M. Strange; H. B. Su; B. Temel; A. Toftelund; V. Tripkovic; M. Vanin; Vimal K.   Viswanathan; A. Vojvodic; S. Wang; J. Wellendorff; K.S. Thygesen; J. Rossmeisl; Thomas Bligaard; K.W. Jacobsen; J.K. Norskov; Tejs Vegge

doi:10.1063/1.3148892

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

J. S. Hummelshoj^*, D. D. Landis, J. Voss, Tao Jiang, A. Tekin, Nicolai Bork, M. Dulak, J.J. Mortensen, L. Adamska, J. Andersin, J. D. Baran, G. D. Barmparis, F. Bell, A. L. Bezanilla, J. Bjork, M. E. Bjorketun, F. Bleken, F. Buchter, M. Burkle, P. D. BurtonB. B. Buus, A. Calborean, F. Calle-Vallejo, S. Casolo, B. D. Chandler, D. H. Chi, I. Czekaj, S. Datta, A. Datye, A. DeLaRiva, V. Despoja, S. Dobrin, M. Engelund, L. Ferrighi, P. Frondelius, Q.J. Fu, A. Fuentes, Joachim A. Fürst, A. Garcia-Fuente, J. Gavnholt, R. Goeke, S. Gudmundsdottir, K. D. Hammond, H.A. Hansen, D. Hibbitts, E. Hobi, J. G. Howalt, S. L. Hruby, A. Huth, L. Isaeva, J. Jelic, I. J. T. Jensen, Katarzyna A. Kacprzak, A. Kelkkanen, D. Kelsey, D. S. Kesanakurthi, Jesper Kleis, P. J. Klupfel, I. Konstantinov, R. Korytar, P. Koskinen, C. Krishna, E. Kunkes, A.H. Larsen, J.M. Garcia-Lastra, H. Lin, O. Lopez-Acevedo, M. Mantega, J. I. Martinez, I. N. Mesa, D. J. Mowbray, J. S. G. Myrdal, Y. Natanzon, A. Nistor, T. Olsen, H. Park, L. S. Pedroza, V. Petzold, C. Plaisance, J. A. Rasmussen, Haiqing Ren, M. Rizzi, A. S. Ronco, C. Rostgaard, S. Saadi, L. A. Salguero, E. J. G. Santos, A. L. Schoenhalz, Junyang Shen, M. Smedemand, O. J. Stausholm-Moller, M. Stibius, M. Strange, H. B. Su, B. Temel, A. Toftelund, V. Tripkovic, M. Vanin, Vimal K. Viswanathan, A. Vojvodic, S. Wang, J. Wellendorff, K.S. Thygesen, J. Rossmeisl, Thomas Bligaard, K.W. Jacobsen, J.K. Norskov, Tejs Vegge

^*Corresponding author for this work

Not published at Aalto University

Research output: Contribution to journal › Article › Scientific › peer-review

Abstract

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 (BH(4))(-) groups, i.e., M(1)M(2)(BH(4))(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)(BH(4))(4), (Li/Na)Zn(BH(4))(3), and (Na/K)(Ni/Co)(BH(4))(3) alloys are found to be the most promising, followed by selected M(1)(Nb/Rh)(BH(4))(4) alloys.

Original language	English
Article number	014101
Pages (from-to)	1-9
Number of pages	9
Journal	Journal of Chemical Physics
Volume	131
Issue number	1
DOIs	https://doi.org/10.1063/1.3148892
Publication status	Published - 7 Jul 2009
MoE publication type	A1 Journal article-refereed

Keywords

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
LIBH4
MG(BH4)(2)

Access to Document

10.1063/1.3148892

Cite this

Hummelshoj, J. S., Landis, D. D., Voss, J., Jiang, T., Tekin, A., Bork, N., Dulak, M., Mortensen, J. J., Adamska, L., Andersin, J., Baran, J. D., Barmparis, G. D., Bell, F., Bezanilla, A. L., Bjork, J., Bjorketun, M. E., Bleken, F., Buchter, F., Burkle, M., ... Vegge, T. (2009). Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project. Journal of Chemical Physics, 131(1), 1-9. [014101]. https://doi.org/10.1063/1.3148892

Hummelshoj, J. S. ; Landis, D. D. ; Voss, J. ; Jiang, Tao ; Tekin, A. ; Bork, Nicolai ; Dulak, M. ; Mortensen, J.J. ; Adamska, L. ; Andersin, J. ; Baran, J. D. ; Barmparis, G. D. ; Bell, F. ; Bezanilla, A. L. ; Bjork, J. ; Bjorketun, M. E. ; Bleken, F. ; Buchter, F. ; Burkle, M. ; Burton, P. D. ; Buus, B. B. ; Calborean, A. ; Calle-Vallejo, F. ; Casolo, S. ; Chandler, B. D. ; Chi, D. H. ; Czekaj, I. ; Datta, S. ; Datye, A. ; DeLaRiva, A. ; Despoja, V. ; Dobrin, S. ; Engelund, M. ; Ferrighi, L. ; Frondelius, P. ; Fu, Q.J. ; Fuentes, A. ; Fürst, Joachim A. ; Garcia-Fuente, A. ; Gavnholt, J. ; Goeke, R. ; Gudmundsdottir, S. ; Hammond, K. D. ; Hansen, H.A. ; Hibbitts, D. ; Hobi, E. ; Howalt, J. G. ; Hruby, S. L. ; Huth, A. ; Isaeva, L. ; Jelic, J. ; Jensen, I. J. T. ; Kacprzak, Katarzyna A. ; Kelkkanen, A. ; Kelsey, D. ; Kesanakurthi, D. S. ; Kleis, Jesper ; Klupfel, P. J. ; Konstantinov, I. ; Korytar, R. ; Koskinen, P. ; Krishna, C. ; Kunkes, E. ; Larsen, A.H. ; Garcia-Lastra, J.M. ; Lin, H. ; Lopez-Acevedo, O. ; Mantega, M. ; Martinez, J. I. ; Mesa, I. N. ; Mowbray, D. J. ; Myrdal, J. S. G. ; Natanzon, Y. ; Nistor, A. ; Olsen, T. ; Park, H. ; Pedroza, L. S. ; Petzold, V. ; Plaisance, C. ; Rasmussen, J. A. ; Ren, Haiqing ; Rizzi, M. ; Ronco, A. S. ; Rostgaard, C. ; Saadi, S. ; Salguero, L. A. ; Santos, E. J. G. ; Schoenhalz, A. L. ; Shen, Junyang ; Smedemand, M. ; Stausholm-Moller, O. J. ; Stibius, M. ; Strange, M. ; Su, H. B. ; Temel, B. ; Toftelund, A. ; Tripkovic, V. ; Vanin, M. ; Viswanathan, Vimal K. ; Vojvodic, A. ; Wang, S. ; Wellendorff, J. ; Thygesen, K.S. ; Rossmeisl, J. ; Bligaard, Thomas ; Jacobsen, K.W. ; Norskov, J.K. ; Vegge, Tejs. / Density functional theory based screening of ternary alkali-transition metal borohydrides : A computational material design project. In: Journal of Chemical Physics. 2009 ; Vol. 131, No. 1. pp. 1-9.

@article{2cc4fd6f1aa243679ee8ecdafd637ad7,

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

abstract = "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 (BH(4))(-) groups, i.e., M(1)M(2)(BH(4))(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)(BH(4))(4), (Li/Na)Zn(BH(4))(3), and (Na/K)(Ni/Co)(BH(4))(3) alloys are found to be the most promising, followed by selected M(1)(Nb/Rh)(BH(4))(4) alloys.",

keywords = "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, LIBH4, MG(BH4)(2)",

author = "Hummelshoj, {J. S.} and Landis, {D. D.} and J. Voss and Tao Jiang and A. Tekin and Nicolai Bork and M. Dulak and J.J. Mortensen and L. Adamska and J. Andersin and Baran, {J. D.} and Barmparis, {G. D.} and F. Bell and Bezanilla, {A. L.} and J. Bjork and Bjorketun, {M. E.} and F. Bleken and F. Buchter and M. Burkle and Burton, {P. D.} and Buus, {B. B.} and A. Calborean and F. Calle-Vallejo and S. Casolo and Chandler, {B. D.} and Chi, {D. H.} and I. Czekaj and S. Datta and A. Datye and A. DeLaRiva and V. Despoja and S. Dobrin and M. Engelund and L. Ferrighi and P. Frondelius and Q.J. Fu and A. Fuentes and F{\"u}rst, {Joachim A.} and A. Garcia-Fuente and J. Gavnholt and R. Goeke and S. Gudmundsdottir and Hammond, {K. D.} and H.A. Hansen and D. Hibbitts and E. Hobi and Howalt, {J. G.} and Hruby, {S. L.} and A. Huth and L. Isaeva and J. Jelic and Jensen, {I. J. T.} and Kacprzak, {Katarzyna A.} and A. Kelkkanen and D. Kelsey and Kesanakurthi, {D. S.} and Jesper Kleis and Klupfel, {P. J.} and I. Konstantinov and R. Korytar and P. Koskinen and C. Krishna and E. Kunkes and A.H. Larsen and J.M. Garcia-Lastra and H. Lin and O. Lopez-Acevedo and M. Mantega and Martinez, {J. I.} and Mesa, {I. N.} and Mowbray, {D. J.} and Myrdal, {J. S. G.} and Y. Natanzon and A. Nistor and T. Olsen and H. Park and Pedroza, {L. S.} and V. Petzold and C. Plaisance and Rasmussen, {J. A.} and Haiqing Ren and M. Rizzi and Ronco, {A. S.} and C. Rostgaard and S. Saadi and Salguero, {L. A.} and Santos, {E. J. G.} and Schoenhalz, {A. L.} and Junyang Shen and M. Smedemand and Stausholm-Moller, {O. J.} and M. Stibius and M. Strange and Su, {H. B.} and B. Temel and A. Toftelund and V. Tripkovic and M. Vanin and Viswanathan, {Vimal K.} and A. Vojvodic and S. Wang and J. Wellendorff and K.S. Thygesen and J. Rossmeisl and Thomas Bligaard and K.W. Jacobsen and J.K. Norskov and Tejs Vegge",

year = "2009",

month = jul,

day = "7",

doi = "10.1063/1.3148892",

language = "English",

volume = "131",

pages = "1--9",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "1",

}

Hummelshoj, JS, Landis, DD, Voss, J, Jiang, T, Tekin, A, Bork, N, Dulak, M, Mortensen, JJ, Adamska, L, Andersin, J, Baran, JD, Barmparis, GD, Bell, F, Bezanilla, AL, Bjork, J, Bjorketun, ME, Bleken, F, Buchter, F, Burkle, M, Burton, PD, Buus, BB, Calborean, A, Calle-Vallejo, F, Casolo, S, Chandler, BD, Chi, DH, Czekaj, I, Datta, S, Datye, A, DeLaRiva, A, Despoja, V, Dobrin, S, Engelund, M, Ferrighi, L, Frondelius, P, Fu, QJ, Fuentes, A, Fürst, JA, Garcia-Fuente, A, Gavnholt, J, Goeke, R, Gudmundsdottir, S, Hammond, KD, Hansen, HA, Hibbitts, D, Hobi, E, Howalt, JG, Hruby, SL, Huth, A, Isaeva, L, Jelic, J, Jensen, IJT, Kacprzak, KA, Kelkkanen, A, Kelsey, D, Kesanakurthi, DS, Kleis, J, Klupfel, PJ, Konstantinov, I, Korytar, R, Koskinen, P, Krishna, C, Kunkes, E, Larsen, AH, Garcia-Lastra, JM, Lin, H, Lopez-Acevedo, O, Mantega, M, Martinez, JI, Mesa, IN, Mowbray, DJ, Myrdal, JSG, Natanzon, Y, Nistor, A, Olsen, T, Park, H, Pedroza, LS, Petzold, V, Plaisance, C, Rasmussen, JA, Ren, H, Rizzi, M, Ronco, AS, Rostgaard, C, Saadi, S, Salguero, LA, Santos, EJG, Schoenhalz, AL, Shen, J, Smedemand, M, Stausholm-Moller, OJ, Stibius, M, Strange, M, Su, HB, Temel, B, Toftelund, A, Tripkovic, V, Vanin, M, Viswanathan, VK, Vojvodic, A, Wang, S, Wellendorff, J, Thygesen, KS, Rossmeisl, J, Bligaard, T, Jacobsen, KW, Norskov, JK & Vegge, T 2009, 'Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project', Journal of Chemical Physics, vol. 131, no. 1, 014101, pp. 1-9. https://doi.org/10.1063/1.3148892

Density functional theory based screening of ternary alkali-transition metal borohydrides : A computational material design project. / Hummelshoj, J. S.; Landis, D. D.; Voss, J.; Jiang, Tao; Tekin, A.; Bork, Nicolai; Dulak, M.; Mortensen, J.J.; Adamska, L.; Andersin, J.; Baran, J. D.; Barmparis, G. D.; Bell, F.; Bezanilla, A. L.; Bjork, J.; Bjorketun, M. E.; Bleken, F.; Buchter, F.; Burkle, M.; Burton, P. D.; Buus, B. B.; Calborean, A.; Calle-Vallejo, F.; Casolo, S.; Chandler, B. D.; Chi, D. H.; Czekaj, I.; Datta, S.; Datye, A.; DeLaRiva, A.; Despoja, V.; Dobrin, S.; Engelund, M.; Ferrighi, L.; Frondelius, P.; Fu, Q.J.; Fuentes, A.; Fürst, Joachim A.; Garcia-Fuente, A.; Gavnholt, J.; Goeke, R.; Gudmundsdottir, S.; Hammond, K. D.; Hansen, H.A.; Hibbitts, D.; Hobi, E.; Howalt, J. G.; Hruby, S. L.; Huth, A.; Isaeva, L.; Jelic, J.; Jensen, I. J. T.; Kacprzak, Katarzyna A.; Kelkkanen, A.; Kelsey, D.; Kesanakurthi, D. S.; Kleis, Jesper; Klupfel, P. J.; Konstantinov, I.; Korytar, R.; Koskinen, P.; Krishna, C.; Kunkes, E.; Larsen, A.H.; Garcia-Lastra, J.M.; Lin, H.; Lopez-Acevedo, O.; Mantega, M.; Martinez, J. I.; Mesa, I. N.; Mowbray, D. J.; Myrdal, J. S. G.; Natanzon, Y.; Nistor, A.; Olsen, T.; Park, H.; Pedroza, L. S.; Petzold, V.; Plaisance, C.; Rasmussen, J. A.; Ren, Haiqing; Rizzi, M.; Ronco, A. S.; Rostgaard, C.; Saadi, S.; Salguero, L. A.; Santos, E. J. G.; Schoenhalz, A. L.; Shen, Junyang; Smedemand, M.; Stausholm-Moller, O. J.; Stibius, M.; Strange, M.; Su, H. B.; Temel, B.; Toftelund, A.; Tripkovic, V.; Vanin, M.; Viswanathan, Vimal K. ; Vojvodic, A.; Wang, S.; Wellendorff, J.; Thygesen, K.S.; Rossmeisl, J.; Bligaard, Thomas; Jacobsen, K.W.; Norskov, J.K.; Vegge, Tejs.

In: Journal of Chemical Physics, Vol. 131, No. 1, 014101, 07.07.2009, p. 1-9.

Research output: Contribution to journal › Article › Scientific › peer-review

TY - JOUR

T1 - Density functional theory based screening of ternary alkali-transition metal borohydrides

T2 - A computational material design project

AU - Hummelshoj, J. S.

AU - Landis, D. D.

AU - Voss, J.

AU - Jiang, Tao

AU - Tekin, A.

AU - Bork, Nicolai

AU - Dulak, M.

AU - Mortensen, J.J.

AU - Adamska, L.

AU - Andersin, J.

AU - Baran, J. D.

AU - Barmparis, G. D.

AU - Bell, F.

AU - Bezanilla, A. L.

AU - Bjork, J.

AU - Bjorketun, M. E.

AU - Bleken, F.

AU - Buchter, F.

AU - Burkle, M.

AU - Burton, P. D.

AU - Buus, B. B.

AU - Calborean, A.

AU - Calle-Vallejo, F.

AU - Casolo, S.

AU - Chandler, B. D.

AU - Chi, D. H.

AU - Czekaj, I.

AU - Datta, S.

AU - Datye, A.

AU - DeLaRiva, A.

AU - Despoja, V.

AU - Dobrin, S.

AU - Engelund, M.

AU - Ferrighi, L.

AU - Frondelius, P.

AU - Fu, Q.J.

AU - Fuentes, A.

AU - Fürst, Joachim A.

AU - Garcia-Fuente, A.

AU - Gavnholt, J.

AU - Goeke, R.

AU - Gudmundsdottir, S.

AU - Hammond, K. D.

AU - Hansen, H.A.

AU - Hibbitts, D.

AU - Hobi, E.

AU - Howalt, J. G.

AU - Hruby, S. L.

AU - Huth, A.

AU - Isaeva, L.

AU - Jelic, J.

AU - Jensen, I. J. T.

AU - Kacprzak, Katarzyna A.

AU - Kelkkanen, A.

AU - Kelsey, D.

AU - Kesanakurthi, D. S.

AU - Kleis, Jesper

AU - Klupfel, P. J.

AU - Konstantinov, I.

AU - Korytar, R.

AU - Koskinen, P.

AU - Krishna, C.

AU - Kunkes, E.

AU - Larsen, A.H.

AU - Garcia-Lastra, J.M.

AU - Lin, H.

AU - Lopez-Acevedo, O.

AU - Mantega, M.

AU - Martinez, J. I.

AU - Mesa, I. N.

AU - Mowbray, D. J.

AU - Myrdal, J. S. G.

AU - Natanzon, Y.

AU - Nistor, A.

AU - Olsen, T.

AU - Park, H.

AU - Pedroza, L. S.

AU - Petzold, V.

AU - Plaisance, C.

AU - Rasmussen, J. A.

AU - Ren, Haiqing

AU - Rizzi, M.

AU - Ronco, A. S.

AU - Rostgaard, C.

AU - Saadi, S.

AU - Salguero, L. A.

AU - Santos, E. J. G.

AU - Schoenhalz, A. L.

AU - Shen, Junyang

AU - Smedemand, M.

AU - Stausholm-Moller, O. J.

AU - Stibius, M.

AU - Strange, M.

AU - Su, H. B.

AU - Temel, B.

AU - Toftelund, A.

AU - Tripkovic, V.

AU - Vanin, M.

AU - Viswanathan, Vimal K.

AU - Vojvodic, A.

AU - Wang, S.

AU - Wellendorff, J.

AU - Thygesen, K.S.

AU - Rossmeisl, J.

AU - Bligaard, Thomas

AU - Jacobsen, K.W.

AU - Norskov, J.K.

AU - Vegge, Tejs

PY - 2009/7/7

Y1 - 2009/7/7

N2 - 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 (BH(4))(-) groups, i.e., M(1)M(2)(BH(4))(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)(BH(4))(4), (Li/Na)Zn(BH(4))(3), and (Na/K)(Ni/Co)(BH(4))(3) alloys are found to be the most promising, followed by selected M(1)(Nb/Rh)(BH(4))(4) alloys.

AB - 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 (BH(4))(-) groups, i.e., M(1)M(2)(BH(4))(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)(BH(4))(4), (Li/Na)Zn(BH(4))(3), and (Na/K)(Ni/Co)(BH(4))(3) alloys are found to be the most promising, followed by selected M(1)(Nb/Rh)(BH(4))(4) alloys.

KW - ab initio calculations

KW - aluminium alloys

KW - boron alloys

KW - cobalt alloys

KW - decomposition

KW - density functional theory

KW - electronic structure

KW - hydrogen

KW - hydrogen storage

KW - iron alloys

KW - lithium alloys

KW - manganese alloys

KW - nickel alloys

KW - niobium alloys

KW - potassium alloys

KW - rhodium alloys

KW - sodium alloys

KW - thermodynamics

KW - zinc alloys

KW - HYDROGEN-STORAGE

KW - COMPLEX HYDRIDES

KW - DECOMPOSITION

KW - LIBH4

KW - MG(BH4)(2)

U2 - 10.1063/1.3148892

DO - 10.1063/1.3148892

M3 - Article

VL - 131

SP - 1

EP - 9

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

M1 - 014101

ER -