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

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RESEARCH PRODUCT

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 M. Duak J.j. Mortensen L. Adamska J. Andersin J.d. Baran G.d. Barmparis F. Bell A.l. Bezanilla J. Bjork Mårten Björketun F. Bleken F. Buchter M. Bürkle P.d. Burton B.b. Buus A. Calborean F. Calle-vallejo S. Casolo Bert Chandler D.h. Chi I. Czekaj Suvra Datta A. Datye A. Delariva V. Despoja Sergey Dobrin Mads Engelund L. Ferrighi P. Frondelius Q. Fu A. Fuentes Joachim Alexander Fürst A. García-fuente Jeppe Gavnholt R. Goeke S. Gudmundsdottir K.d. Hammond H.a. Hansen D. Hibbitts E. Hobi Jakob Geelmuyden Howalt Sarah Hruby A. Huth L. Isaeva J. Jelic I.j.t. Jensen K.a. Kacprzak A. Kelkkanen D. Kelsey D.s. Kesanakurthi Jesper 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 Duncan Mowbray J.s.g. Mrdal Y. Natanzon A. Nistor T. 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 M. Stibius Mikkel Strange Hai-yan Su Burcin Temel Anja Toftelund Vladimir Tripkovic Marco Vanin V. Viswanathan Aleksandra Vojvodic S. Wang J. Wellendorff K.s. Thygesen Jan Rossmeisl Thomas Bligaard K.w. Jacobsen Jens Kehlet Nørskov Tejs Vegge Jakob Arendt Rasmussen

subject

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

description

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

year	journal	country	edition	language
2009-01-01	The Journal of chemical physics

10.1063/1.3148892 https://pubmed.ncbi.nlm.nih.gov/19586090