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

J. S. Hummelshøj; D. D. Landis; J. Voss; T. Jiang; A. Tekin; N. Bork; M. Duak; J. J. Mortensen; L. Adamska; J. Andersin; J. D. Baran; G. D. Barmparis; F. Bell; A. L. Bezanilla; J. Bjork; M. E. Björketun; F. Bleken; F. Buchter; M. Bürkle; 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. Fu; A. Fuentes; J. Fürst; A. García-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; K. A. Kacprzak; A. Kelkkanen; D. Kelsey; D. S. Kesanakurthi; J. Kleis; P. J. Klüpfel; I. Konstantinov; R. Korytar; P. Koskinen; C. Krishna; E. Kunkes; A. H. Larsen; J. M.G. Lastra; H. Lin; O. Lopez-Acevedo; M. Mantega; J. I. Martínez; I. N. Mesa; D. J. Mowbray; J. S.G. Mrdal; Y. Natanzon; A. Nistor; T. Olsen; H. Park; L. S. Pedroza; V. Petzold; C. Plaisance; J. A. Rasmussen; H. Ren; M. Rizzi; A. S. Ronco; C. Rostgaard; S. Saadi; L. A. Salguero; E. J.G. Santos; A. L. Schoenhalz; J. Shen; M. Smedemand; O. J. Stausholm-Møller; M. Stibius; M. Strange; H. B. Su; B. Temel; A. Toftelund; V. Tripkovic; M. Vanin; V. Viswanathan; A. Vojvodic; S. Wang; J. Wellendorff; K. S. Thygesen; J. Rossmeisl; T. Bligaard; K. W. Jacobsen; J. K. Nørskov; T. Vegge

doi:10.1063/1.3148892

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

J. S. Hummelshøj, D. D. Landis, J. Voss, T. Jiang, A. Tekin, N. Bork, M. Duak, J. J. Mortensen, L. Adamska, J. Andersin, J. D. Baran, G. D. Barmparis, F. Bell, A. L. Bezanilla, J. Bjork, M. E. Björketun, F. Bleken, F. Buchter, M. Bürkle, 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. Fu, A. Fuentes, J. Fürst, A. García-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, K. A. Kacprzak, A. Kelkkanen, D. Kelsey, D. S. Kesanakurthi, J. Kleis, P. J. Klüpfel, I. Konstantinov, R. Korytar, P. Koskinen, C. Krishna, E. Kunkes, A. H. Larsen, J. M.G. Lastra, H. Lin, O. Lopez-Acevedo, M. Mantega, J. I. Martínez, I. N. Mesa, D. J. Mowbray, J. S.G. Mrdal, Y. Natanzon, A. Nistor, T. Olsen, H. Park, L. S. Pedroza, V. Petzold, C. Plaisance, J. A. Rasmussen, H. Ren, M. Rizzi, A. S. Ronco, C. Rostgaard, S. Saadi, L. A. Salguero, E. J.G. Santos, A. L. Schoenhalz, J. Shen, M. Smedemand, O. J. Stausholm-Møller, M. Stibius, M. Strange, H. B. Su, B. Temel, A. Toftelund, V. Tripkovic, M. Vanin, V. Viswanathan, A. Vojvodic, S. Wang, J. Wellendorff, K. S. Thygesen, J. Rossmeisl, T. Bligaard, K. W. Jacobsen, J. K. Nørskov, T. Vegge

Technical University of Denmark

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

72 Citations (Scopus)

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 (M₁); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M₂) plus two to five (_BH4) - groups, i.e., M₁ M₂ (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 M₁ (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 M₁ (Nb/Rh) (BH₄) ₄ alloys.

Original language	English
Article number	014101
Journal	Journal of Chemical Physics
Volume	131
Issue number	1
DOIs	https://doi.org/10.1063/1.3148892
Publication status	Published - 2009
Externally published	Yes

Funding

The authors acknowledge financial support by the European Commission DG Research (Contract No. SES6-2006-51827/NESSHy), the Nordic Energy Research Council (Contract No. 06-HYDRO-C15) and the Danish Center for Scientific Computing (DCSC) for computer time (Grant No. HDW-1103-06). The Center for Atomic-Scale Materials Design is funded by the Lundbeck Foundation.

Funders	Funder number
Danish Center for Scientific Computing	HDW-1103-06
European Commission DG Research	SES6-2006-51827/NESSHy
Nordic Energy Research Council	06-HYDRO-C15
Seventh Framework Programme	211956
Lundbeckfonden

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1063/1.3148892

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Hummelshøj, J. S., Landis, D. D., Voss, J., Jiang, T., Tekin, A., Bork, N., Duak, M., Mortensen, J. J., Adamska, L., Andersin, J., Baran, J. D., Barmparis, G. D., Bell, F., Bezanilla, A. L., Bjork, J., Björketun, M. E., Bleken, F., Buchter, F., Bürkle, 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), Article 014101. https://doi.org/10.1063/1.3148892

@article{da7a7f082a5f44ca92d3d7bd5b4f7a6b,

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 (M1); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M2) plus two to five (BH4) - groups, i.e., M1 M2 (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 M1 (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 M1 (Nb/Rh) (BH4) 4 alloys.",

author = "Hummelsh{\o}j, {J. S.} and Landis, {D. D.} and J. Voss and T. Jiang and A. Tekin and N. Bork and M. Duak and Mortensen, {J. J.} 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 Bj{\"o}rketun, {M. E.} and F. Bleken and F. Buchter and M. B{\"u}rkle 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. Fu and A. Fuentes and J. F{\"u}rst and A. Garc{\'i}a-Fuente and J. Gavnholt and R. Goeke and S. Gudmundsdottir and Hammond, {K. D.} and Hansen, {H. A.} 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, {K. A.} and A. Kelkkanen and D. Kelsey and Kesanakurthi, {D. S.} and J. Kleis and Kl{\"u}pfel, {P. J.} and I. Konstantinov and R. Korytar and P. Koskinen and C. Krishna and E. Kunkes and Larsen, {A. H.} and Lastra, {J. M.G.} and H. Lin and O. Lopez-Acevedo and M. Mantega and Mart{\'i}nez, {J. I.} and Mesa, {I. N.} and Mowbray, {D. J.} and Mrdal, {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 H. 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 J. Shen and M. Smedemand and Stausholm-M{\o}ller, {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 V. Viswanathan and A. Vojvodic and S. Wang and J. Wellendorff and Thygesen, {K. S.} and J. Rossmeisl and T. Bligaard and Jacobsen, {K. W.} and N{\o}rskov, {J. K.} and T. Vegge",

year = "2009",

doi = "10.1063/1.3148892",

language = "English",

volume = "131",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "1",

}

Hummelshøj, JS, Landis, DD, Voss, J, Jiang, T, Tekin, A, Bork, N, Duak, M, Mortensen, JJ, Adamska, L, Andersin, J, Baran, JD, Barmparis, GD, Bell, F, Bezanilla, AL, Bjork, J, Björketun, ME, Bleken, F, Buchter, F, Bürkle, 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, Q, Fuentes, A, Fürst, J, García-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, Klüpfel, PJ, Konstantinov, I, Korytar, R, Koskinen, P, Krishna, C, Kunkes, E, Larsen, AH, Lastra, JMG, Lin, H, Lopez-Acevedo, O, Mantega, M, Martínez, JI, Mesa, IN, Mowbray, DJ, Mrdal, 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-Møller, OJ, Stibius, M, Strange, M, Su, HB, Temel, B, Toftelund, A, Tripkovic, V, Vanin, M, Viswanathan, V, Vojvodic, A, Wang, S, Wellendorff, J, Thygesen, KS, Rossmeisl, J, Bligaard, T, Jacobsen, KW, Nørskov, 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. https://doi.org/10.1063/1.3148892

TY - JOUR

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

T2 - A computational material design project

AU - Hummelshøj, J. S.

AU - Landis, D. D.

AU - Voss, J.

AU - Jiang, T.

AU - Tekin, A.

AU - Bork, N.

AU - Duak, 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 - Björketun, M. E.

AU - Bleken, F.

AU - Buchter, F.

AU - Bürkle, 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.

AU - Fuentes, A.

AU - Fürst, J.

AU - García-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, K. A.

AU - Kelkkanen, A.

AU - Kelsey, D.

AU - Kesanakurthi, D. S.

AU - Kleis, J.

AU - Klüpfel, P. J.

AU - Konstantinov, I.

AU - Korytar, R.

AU - Koskinen, P.

AU - Krishna, C.

AU - Kunkes, E.

AU - Larsen, A. H.

AU - Lastra, J. M.G.

AU - Lin, H.

AU - Lopez-Acevedo, O.

AU - Mantega, M.

AU - Martínez, J. I.

AU - Mesa, I. N.

AU - Mowbray, D. J.

AU - Mrdal, 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, H.

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, J.

AU - Smedemand, M.

AU - Stausholm-Møller, 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, V.

AU - Vojvodic, A.

AU - Wang, S.

AU - Wellendorff, J.

AU - Thygesen, K. S.

AU - Rossmeisl, J.

AU - Bligaard, T.

AU - Jacobsen, K. W.

AU - Nørskov, J. K.

AU - Vegge, T.

PY - 2009

Y1 - 2009

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 (M1); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M2) plus two to five (BH4) - groups, i.e., M1 M2 (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 M1 (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 M1 (Nb/Rh) (BH4) 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 (M1); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M2) plus two to five (BH4) - groups, i.e., M1 M2 (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 M1 (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 M1 (Nb/Rh) (BH4) 4 alloys.

UR - http://www.scopus.com/inward/record.url?scp=67650462682&partnerID=8YFLogxK

U2 - 10.1063/1.3148892

DO - 10.1063/1.3148892

M3 - Article

AN - SCOPUS:67650462682

SN - 0021-9606

VL - 131

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 1

M1 - 014101

ER -

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

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