Journal article
Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark1
University College Cork2
University of Crete3
University of California at Berkeley4
French Alternative Energies and Atomic Energy Commission5
University of Liverpool6
University of Oslo7
Swiss Federal Laboratories for Materials Science and Technology (Empa)8
Karlsruhe Institute of Technology9
University of New Mexico10
Technical University of Denmark11
Department of Physics, Technical University of Denmark12
University of Milan13
Trinity University14
Japan Advanced Institute of Science and Technology15
Paul Scherrer Institute16
S.N. Bose National Centre for Basic Sciences17
Croatian Physical Society18
Department of Micro- and Nanotechnology, Technical University of Denmark19
Aarhus University20
KTH Royal Institute of Technology21
Theoretical Nanoelectronics Group, Theory Section, Department of Micro- and Nanotechnology, Technical University of Denmark22
Nano-Microstructures in Materials, Materials Research Division, Risø National Laboratory for Sustainable Energy, Technical University of Denmark23
Theory Section, Department of Micro- and Nanotechnology, Technical University of Denmark24
University of Valladolid25
Surface Physics and Catalysis, Department of Physics, Technical University of Denmark26
University of Iceland27
University of Massachusetts28
University of Virginia29
Iowa State University30
University of Cincinnati31
Lomonosov Moscow State University32
University of Illinois33
Materials Research Division, Risø National Laboratory for Sustainable Energy, Technical University of Denmark34
Universidade de São Paulo35
Trinity College Dublin36
Northwestern University37
University of Barcelona38
Delft University of Technology39
University of Wisconsin-Madison40
Universidad del Pais Vasco41
Universidad Politécnica de Madrid42
Polish Academy of Sciences43
Gheorghe Asachi Technical University of Iasi44
Risø National Laboratory for Sustainable Energy, Technical University of Denmark45
Seoul National University46
University of Trieste47
Johann Wolfgang Goethe-Universität Frankfurt48
Donostia International Physics Center49
Universidade Federal do ABC50
Nanyang Technological University51
Haldor Topsoe AS52
Stanford University53
Center for Individual Nanoparticle Functionality, Centers, Technical University of Denmark54
Center for Nanoteknologi, Centers, Technical University of Denmark55
Electroceramics, Fuel Cells and Solid State Chemistry Division, Risø National Laboratory for Sustainable Energy, Technical University of Denmark56
Fuel Cells and Solid State Chemistry Division, Risø National Laboratory for Sustainable Energy, Technical University of Denmark57
University of South Florida58
University of Jyväskylä59
...and 49 moreWe 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., M1M2(BH4)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 M1(Al/Mn/Fe)(BH4)4, (Li/Na)Zn(BH4)3, and (Na/K)(Ni/Co)(BH4)3 alloys are found to be the most promising, followed by selected M1(Nb/Rh)(BH4)4 alloys
| Language: | English |
|---|---|
| Publisher: | American Institute of Physics |
| Year: | 2009 |
| Pages: | 014101 |
| ISSN: | 10897690 and 00219606 |
| Types: | Journal article |
| DOI: | 10.1063/1.3148892 |
| ORCIDs: | Hansen, Heine Anton , Larsen, Ask Hjorth , Olsen, Thomas , Strange, Mikkel , Thygesen, Kristian Sommer , Bligaard, Thomas , Jacobsen, Karsten Wedel , Nørskov, Jens Kehlet and Vegge, Tejs |
Materialeforskning Materialer og systemer til energilagring Materials and systems for energy storage Materials research
