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

Julkaistu sarjassa

Journal of Chemical Physics

Tekijät

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.

Päivämäärä

2009

Tekijänoikeudet

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.

Julkaisija

American Institute of Physics

ISSN Hae Julkaisufoorumista

0021-9606

Lisätietoja rahoituksesta

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).

Lisenssi

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