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

Journal of Chemical Physics

Volumn 131, Issue 1, 2009, Pages

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

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI METAL ATOMS; ALKALINE EARTH; BOROHYDRIDE COMPLEXES; BOROHYDRIDES; COMPUTATIONAL MATERIALS; DECOMPOSITION ENERGY; POTENTIALLY STABLE; TRANSITION METAL ATOMS;

ALKALINE EARTH METALS; ATOMS; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN STORAGE; METALS; MODEL STRUCTURES; SODIUM; ZINC;

ALKALI METAL ALLOYS;

EID: 67650462682     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3148892     Document Type: Article

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