DFT based screening of ternary alkali-transition metal borohydrides : a computational materials design project

Hummelshøj, J. S.; Landis, D. D.; Voss, J; Jiang, T.; Tekin, A; Bork, N.; Dułak, 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.; 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.; Q. Fu, Q.; Fuentes, A.; Fürst, J.; García-Fuente,A.; Gavnholt, J.; Goeke, R.; Gudmundsdottir, S.; Hammond, K. D.; Hansen,H. A.; Hibbitts, D.; Hobi, E. Jr.; Howalt, J. G.; Hruby, S. L.; Huth, A.; Isaeva, L.; Jelic, J.; Jensen, I. J. T.; Kacprzak, K. A.; Kelkkanen, A.; Kelsey, D.; Kesanakurthi, D. S.; Kleis, J.; Klüpfel, P. J.; Konstantinov, I.; Korytar, R.; Koskinen, P.; Krishna, C.; Kunkes, E.; Larsen, A. H.; Lastra, J. M. G.; Lin, H.; Lopez-Acevedo, O. Mantega, M.; Martínez, J. I.; Mesa, I. N.; Mowbray, D. J.; Mýrdal, J. S. G.; Natanzon, Y.; Nistor, A.; Olsen, T.; Park, H.; Pedroza, L. S.; Petzold, V.; Plaisance, C.; Rasmussen, J. A.; Ren, H.; Rizzi, M.; Ronco,A. S.; Rostgaard, C.; Saadi, S.; Salguero, L. A.; Santos, E. J. G.; Schoenhalz,A. L.; Shen, J.; Smedemand, M.; Stausholm-Møller, O. J.; Stibius, M.; Strange, M.; Su, H. B.; Temel, B.; Toftelund, A.; Tripkovic, V.; Vanin, M.; Viswanathan, V.; Vojvodic, A.; Wang, S.; Wellendorff, J.; Thygesen, K. S.; Rossmeisl, J.; Bligaard, T.; Jacobsen, K. W.; Nørskov, J. K.; Vegge, T.

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DFT based screening of ternary alkali-transition metal borohydrides : a computational materials 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., 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 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.

Main Authors

Hummelshøj, J. S. Landis, D. D. Voss, J Jiang, T. Tekin, A Bork, N. Dułak, 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. 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. Q. Fu, Q. Fuentes, A. Fürst, J. García-Fuente,A. Gavnholt, J. Goeke, R. Gudmundsdottir, S. Hammond, K. D. Hansen,H. A. Hibbitts, D. Hobi, E. Jr. Howalt, J. G. Hruby, S. L. Huth, A. Isaeva, L. Jelic, J. Jensen, I. J. T. Kacprzak, K. A. Kelkkanen, A. Kelsey, D. Kesanakurthi, D. S. Kleis, J. Klüpfel, P. J. Konstantinov, I. Korytar, R. Koskinen, P. Krishna, C. Kunkes, E. Larsen, A. H. Lastra, J. M. G. Lin, H. Lopez-Acevedo, O. Mantega, M. Martínez, J. I. Mesa, I. N. Mowbray, D. J. Mýrdal, J. S. G. Natanzon, Y. Nistor, A. Olsen, T. Park, H. Pedroza, L. S. Petzold, V. Plaisance, C. Rasmussen, J. A. Ren, H. Rizzi, M. Ronco,A. S. Rostgaard, C. Saadi, S. Salguero, L. A. Santos, E. J. G. Schoenhalz,A. L. Shen, J. Smedemand, M. Stausholm-Møller, O. J. Stibius, M. Strange, M. Su, H. B. Temel, B. Toftelund, A. Tripkovic, V. Vanin, M. Viswanathan, V. Vojvodic, A. Wang, S. Wellendorff, J. Thygesen, K. S. Rossmeisl, J. Bligaard, T. Jacobsen, K. W. Nørskov, J. K. Vegge, T.

Format

Articles Research article

Published

2009

Series

Journal of Chemical Physics

Subjects

tiheysfunktionaaliteoria

Publication in research information system

https://converis.jyu.fi/converis/portal/detail/Publication/19389649

Publisher

American Institute of Physics

The permanent address of the publication

https://urn.fi/URN:NBN:fi:jyu-202410166333Use this for linking

Review status

Peer reviewed

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.3148892

Language

English

Published in

Journal of Chemical Physics

Citation

Hummelshøj, J. S., Landis, D.D., Voss, J., Jiang, T., Tekin, A., Bork, N., Dułak, 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). DFT based screening of ternary alkali-transition metal borohydrides : a computational materials design project. Journal of Chemical Physics, 131(1), Article 014101. https://doi.org/10.1063/1.3148892

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Additional information about 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).

DFT based screening of ternary alkali-transition metal borohydrides : a computational materials design project

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