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

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

Open Access

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

Author(s) -

Jens S. Hummelshøj,

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 CalleVallejo,

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 GarcíaFuente,

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. GarcíaLastra,

Huaijun Lin,

Olga LopezAcevedo,

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,

HaiTao 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

Publication year - 2009

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.3148892

Subject(s) - density functional theory , alkali metal , ternary operation , transition metal , borohydride , octahedron , hydrogen storage , crystallography , atom (system on chip) , decomposition , inorganic chemistry , chemistry , materials science , computational chemistry , hydrogen , crystal structure , catalysis , organic chemistry , computer science , embedded system , programming language

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.

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