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

Jens Strabo Hummelshøj, David Landis, Johannes Voss, Tao Jiang, Adem Tekin, Nicolai Christian Bork, Marcin Dulak, Jens Jørgen Mortensen, L. Adamska, J. Andersin, J.D. Baran, G.D. Barmparis, F. Bell, A.L. Benzanilla, J, Bjork, Mårten Björketun, F. Bleken, F. Buchter, M. Bürkle, P.D. BurtonBjarke Brink Buus, A. Calborean, S. Casolo, B. Chandler, D.H. Chi, I. Czekaj, S. Datta, A. Datye, A. DeLaRiva, V. Despoja, Sergey Dobrin, Mads Engelund, L Ferrighi, P. Frondelius, Q. Fu, A. Fuentes, Joachim Alexander Fürst, A. Garcia-Fuente, Jeppe Gavnholt, R. Goeke, S. Gudmundsdottir, K.D. Hammond, Heine Anton Hansen, D. Hibbitts, Jakob Geelmuyden Howalt, S. L. Hruby, A. Huth, L. Isaeva, J. Jelic, I.J.T. Jensen, E.H. Junior, K.A. Kacprzak, Kari André Kelkkanen, D. Kelsey, D.S. Kesanakurthi, Jesper Kleis, P.J. Klüpfel, I. Konstantinov, R. Korytar, P. Koskinen, C.K. Ande, E. Kunkes, Ask Hjorth Larsen, J.M.G. Lastra, H. Lin, O. Lopez-Acevedo, M. Mantega, Jose Ignacio Martinez, I.N. Mesa, Duncan Mowbray, J.S.G. Mýrdal, Y. Natanzon, A. Nistor, Thomas Olsen, H. Park, L.S. Pedroza, Vivien Gabriele Petzold, C. Plaisance, J.A. Rasmussen, H. Ren, M. Rizzi, A.S. Ronco, Carsten Rostgaard, Souheil Saadi, L.A. Salguero, E.J.G. Santos, A.L. Schoenhalz, Juan Shen, M. Smedemand, O.J. Stausholm-Møller, Mogens O Stibius Jensen, Mikkel Strange, H.B. Su, B. Temel, Anja Toftelund, Vladimir Tripkovic, Federico Calle Vallejo, Marco Vanin, V. Viswanathan, Aleksandra Vojvodic, Shengguang Wang, Jess Wellendorff Pedersen, Kristian Sommer Thygesen, Jan Rossmeisl, Thomas Bligaard, Karsten Wedel Jacobsen, Jens Kehlet Nørskov, Tejs Vegge

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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
Original languageEnglish
JournalJournal of Chemical Physics
Volume131
Issue number1
Pages (from-to)014101
ISSN0021-9606
DOIs
Publication statusPublished - 2009

Bibliographical note

Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • Materials research
  • Materials and systems for energy storage

Cite this

Hummelshøj, J. S., Landis, D., Voss, J., Jiang, T., Tekin, A., Bork, N. C., Dulak, M., Mortensen, J. J., Adamska, L., Andersin, J., Baran, J. D., Barmparis, G. D., Bell, F., Benzanilla, A. L., Bjork, J., Björketun, M., 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), 014101. https://doi.org/10.1063/1.3148892