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

J S Hummelshøj; D D Landis; J Voss; T Jiang; A Tekin; N Bork; M Dułak; J J Mortensen; L Adamska; J Andersin; J D Baran; G D Barmparis; F Bell; A L Bezanilla; J Bjork; M E Björketun; F Bleken; F Buchter; M Bürkle; P D Burton; B B Buus; A Calborean; F Calle-Vallejo; S Casolo; B D Chandler; D H Chi; I Czekaj; S Datta; A Datye; A DeLaRiva; V Despoja; S Dobrin; M Engelund; L Ferrighi; P Frondelius; Q Fu; A Fuentes; J Fürst; A García-Fuente; J Gavnholt; R Goeke; S Gudmundsdottir; K D Hammond; H A Hansen; D Hibbitts; E Hobi Jr; J G Howalt; S L Hruby; A Huth; L Isaeva; J Jelic; I J T Jensen; K A Kacprzak; A Kelkkanen; D Kelsey; D S Kesanakurthi; J Kleis; P J Klüpfel; I Konstantinov; R Korytar; P Koskinen; C Krishna; E Kunkes; A H Larsen; J M G Lastra; H Lin; O Lopez-Acevedo; M Mantega; J I Martínez; I N Mesa; D J Mowbray; J S G Mýrdal; Y Natanzon; A Nistor; T Olsen; H Park; L S Pedroza; V Petzold; C Plaisance; J A Rasmussen; H Ren; M Rizzi; A S Ronco; C Rostgaard; S Saadi; L A Salguero; E J G Santos; A L Schoenhalz; J Shen; M Smedemand; O J Stausholm-Møller; M Stibius; M Strange; H B Su; B Temel; A Toftelund; V Tripkovic; M Vanin; V Viswanathan; A Vojvodic; S Wang; J Wellendorff; K S Thygesen; J Rossmeisl; T Bligaard; K W Jacobsen; J K Nørskov; T Vegge

doi:10.1063/1.3148892

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

J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892.

Authors

J S Hummelshøj¹, D D Landis, J Voss, T Jiang, A Tekin, N Bork, M Dułak, J J Mortensen, L Adamska, J Andersin, J D Baran, G D Barmparis, F Bell, A L Bezanilla, J Bjork, M E Björketun, F Bleken, F Buchter, M Bürkle, P D Burton, B B Buus, A Calborean, F Calle-Vallejo, S Casolo, B D Chandler, D H Chi, I Czekaj, S Datta, A Datye, A DeLaRiva, V Despoja, S Dobrin, M Engelund, L Ferrighi, P Frondelius, Q Fu, A Fuentes, J Fürst, A García-Fuente, J Gavnholt, R Goeke, S Gudmundsdottir, K D Hammond, H A Hansen, D Hibbitts, E Hobi Jr, J G Howalt, S L Hruby, A Huth, L Isaeva, J Jelic, I J T Jensen, K A Kacprzak, A Kelkkanen, D Kelsey, D S Kesanakurthi, J Kleis, P J Klüpfel, I Konstantinov, R Korytar, P Koskinen, C Krishna, E Kunkes, A H Larsen, J M G Lastra, H Lin, O Lopez-Acevedo, M Mantega, J I Martínez, I N Mesa, D J Mowbray, J S G Mýrdal, Y Natanzon, A Nistor, T Olsen, H Park, L S Pedroza, V Petzold, C Plaisance, J A Rasmussen, H Ren, M Rizzi, A S Ronco, C Rostgaard, S Saadi, L A Salguero, E J G Santos, A L Schoenhalz, J Shen, M Smedemand, O J Stausholm-Møller, M Stibius, M Strange, H B Su, B Temel, A Toftelund, V Tripkovic, M Vanin, V Viswanathan, A Vojvodic, S Wang, J Wellendorff, K S Thygesen, J Rossmeisl, T Bligaard, K W Jacobsen, J K Nørskov, T Vegge

Affiliation

¹ The 2008 CAMD Summer School in Electronic Structure Theory and Materials Design, Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.

PMID: 19586090
DOI: 10.1063/1.3148892

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 (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.