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.

doi:10.1063/1.3148892

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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

Published in

Journal of Chemical Physics

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.

Date

2009

Copyright

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.

Publisher

American Institute of Physics

ISSN Search the Publication Forum

0021-9606

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).

License

Except where otherwise noted, this item's license is described as CC BY 4.0