1. Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project
- Author
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Hummelshøj, Jens Strabo, Landis, David, Voss, Johannes, Jiang, Tao, Tekin, Adem, Bork, Nicolai Christian, Duak, M., Mortensen, J.J., Adamska, L., Andersin, J., Baran, J.D., Barmparis, G.D., Bell, F., Bezanilla, A.L., Bjork, J., Björketun, Mårten, Bleken, F., Buchter, F., Bürkle, M., Burton, P.D., Buus, B.B., Calborean, A., Calle-Vallejo, F., Casolo, S., Chandler, Bert, Chi, D.H., Czekaj, I., Datta, Suvra, Datye, A., Delariva, A., Despoja, V., Dobrin, Sergey, Engelund, Mads, Ferrighi, L., Frondelius, P., Fu, Q., Fuentes, A., Fürst, Joachim Alexander, García-Fuente, A., Gavnholt, Jeppe, Goeke, R., Gudmundsdottir, S., Hammond, K.D., Hansen, H.A., Hibbitts, D., Hobi, E., Howalt, Jakob Geelmuyden, Hruby, Sarah, Huth, A., Isaeva, L., Jelic, J., Jensen, I.J.T., Kacprzak, K.A., Kelkkanen, A., Kelsey, D., Kesanakurthi, D.S., Kleis, Jesper, 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, Duncan, Mrdal, J.S.G., Natanzon, Y., Nistor, A., Olsen, T., Park, H., Pedroza, L.S., Petzold, Vivien Gabriele, Plaisance, C., Rasmussen, J.A., Ren, H., Rizzi, M., Ronco, A.S., Rostgaard, Carsten, Saadi, Souheil, Salguero, L.A., Santos, E.J.G., Schoenhalz, A.L., Shen, Juan, Smedemand, M., Stausholm-Møller, O.J., Stibius, M., Strange, Mikkel, Su, Hai-Yan, Temel, Burcin, Toftelund, Anja, Tripkovic, Vladimir, Vanin, Marco, Viswanathan, V., Vojvodic, Aleksandra, Wang, S., Wellendorff, J., Thygesen, K.S., Rossmeisl, Jan, Bligaard, Thomas, Jacobsen, K.W., Nørskov, Jens Kehlet, Vegge, Tejs, and Rasmussen, Jakob Arendt
- Subjects
Inorganic chemistry ,General Physics and Astronomy ,02 engineering and technology ,ab initio calculations ,aluminium alloys ,boron alloys ,cobalt alloys ,decomposition ,density functional theory ,electronic structure ,hydrogen ,hydrogen storage ,iron alloys ,lithium alloys ,manganese alloys ,nickel alloys ,niobium alloys ,potassium alloys ,rhodium alloys ,sodium alloys ,thermodynamics ,zinc alloys ,Materialeforskning ,010402 general chemistry ,Borohydride ,01 natural sciences ,7. Clean energy ,Metal ,Hydrogen storage ,chemistry.chemical_compound ,Materials and systems for energy storage ,Transition metal ,Ab initio quantum chemistry methods ,Materialer og systemer til energilagring ,Physical and Theoretical Chemistry ,Materials research ,021001 nanoscience & nanotechnology ,Alkali metal ,0104 chemical sciences ,chemistry ,visual_art ,visual_art.visual_art_medium ,Physical chemistry ,Density functional theory ,0210 nano-technology ,Ternary operation - 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., M1M2BH42‐5, 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 M1Al/ Mn/ FeBH44, Li/ NaZnBH43, and Na/ KNi/ CoBH43 alloys are found to be the most promising, followed by selected M1Nb/ RhBH44 alloys. © 2009 American Institute of Physics. DOI: 10.1063/1.3148892
- Published
- 2009