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

2009; American Institute of Physics; Volume: 131; Issue: 1 Linguagem: Inglês

10.1063/1.3148892

1520-9032

Jens S. Hummelsho̸j, David D. Landis, Johannes Voss, Tao Jiang, Adem Tekin, N. Bork, Marcin Dułak, Jens Jørgen Mortensen, Lyudmyla Adamska, Jenni Andersin, Jakub D. Baran, Georgios D. Barmparis, F. Bell, A. L. Bezanilla, Jonas Björk, Maårten Björketun, Francesca L. Bleken, F. Buchter, Marius Bürkle, P.D. Burton, B. B. Buus, Adrian Calboréan, Federico Calle‐Vallejo, Simone Casolo, Bert D. Chandler, D. H., Izabela Czekaj, Soumendu Datta, Abhaya K. Datye, Andrew DeLaRiva, Vito Despoja, Sergey Dobrin, Mads Engelund, Lara Ferrighi, Pentti Frondelius, Qiang Fu, Antonio F. Fuentes, Jacob Furst, Amador García‐Fuente, Jeppe Gavnholt, Ronald S. Goeke, Sigríður Guðmundsdóttir, Karl D. Hammond, Heine Anton Hansen, David Hibbitts, Edwin Hobi, Jakob G. Howalt, Sarah L. Hruby, A. Huth, Leyla Isaeva, Jelena Jelic, I. J. T. Jensen, Katarzyna A. Kacprzak, André K. Kelkkanen, Donald R. Kelsey, D. S. Kesanakurthi, Jesper Kleis, P. Klüpfel, Ivan A. Konstantinov, Richard Korytár, Pekka Koskinen, Ch. Rama Krishna, Edward L. Kunkes, Ask Hjorth Larsen, J. M. García‐Lastra, Huaijun Lin, Olga Lopez‐Acevedo, M. Mantega, José I. Martínez, I. N. Mesa, D. J. Mowbray, Jón Steinar Garðarsson Mýrdal, Yuriy Natanzon, Alexandra Nistor, Thomas Olsen, Heesoo Park, Luana S. Pedroza, Vivien Petzold, Craig Plaisance, Jakob Arendt Rasmussen, Hai‐Tao Ren, Michele Rizzi, A. S. Ronco, C. Rostgaard, Souheil Saadi, L. A. Salguero, E. J. G. Santos, Aline L. Schoenhalz, Juan Shen, M. Smedemand, O. J. Stausholm-Møller, M. Stibius, Mikkel Strange, Haibin Su, Burcin Temel, Anja Toftelund, Vladimir Tripković, Marco Vanin, Venkatasubramanian Viswanathan, Aleksandra Vojvodić, S. Wang, Jess Wellendorff, Kristian S. Thygesen, Jan Rossmeisl, Thomas Bligaard, Karsten W. Jacobsen, Jens K. Nørskov, Tejs Vegge,

Advanced Chemical Physics Studies

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 (M(1)); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M(2)) plus two to five (BH(4))(-) groups, i.e., M(1)M(2)(BH(4))(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 M(1)(Al/Mn/Fe)(BH(4))(4), (Li/Na)Zn(BH(4))(3), and (Na/K)(Ni/Co)(BH(4))(3) alloys are found to be the most promising, followed by selected M(1)(Nb/Rh)(BH(4))(4) alloys.