DFT based screening of ternary alkali-transition metal borohydrides : a computational materials design project
Hummelshøj, J. S., Landis, D.D., Voss, J., Jiang, T., Tekin, A., Bork, N., Dułak, M., Mortensen, J.J., Adamska, L., Andersin, J., Baran, J. D., Barmparis, G. D., Bell, F., Bezanilla, A. L., Bjork, J., Björketun, M. E., Bleken, F., Buchter, F., Bürkle, M., . . . Vegge, T. (2009). DFT based screening of ternary alkali-transition metal borohydrides : a computational materials design project. Journal of Chemical Physics, 131(1), Article 014101. https://doi.org/10.1063/1.3148892
Published in
Journal of Chemical PhysicsAuthors
Voss, J |
Tekin, A |
Bork, N. |
Bell, F. |
Huth, A. |
Lin, H. |
Park, H. |
Ren, H. |
Shen, J. |
Wang, S. |
Date
2009Copyright
© 2009 American Institute of Physics
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., 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.
Publisher
American Institute of PhysicsISSN Search the Publication Forum
0021-9606Keywords
Publication in research information system
https://converis.jyu.fi/converis/portal/detail/Publication/19389649
Metadata
Show full item recordCollections
Additional information about funding
The authors acknowledge financial support by the European Commission DG Research (Contract No. SES6-2006- 51827/NESSHy), the Nordic Energy Research Council (Contract No. 06-HYDRO-C15) and the Danish Center for Scientific Computing (DCSC) for computer time (Grant No. HDW-1103-06).License
Related items
Showing items with similar title or keywords.
-
Qutrit representation of quantum images : new quantum ternary circuit design
Taheri Monfared, Asma; Ciriani, Valentina; Haghparast, Majid (Springer, 2024)Quantum computation is growing in significance and proving to be a powerful tool in meeting the high real-time computational demands of classical digital image processing. However, extensive research has been done on quantum ... -
Efficient Design of Ternary Reversible T Flip-Flop Using Quantum Dot Cellular Automata
Fattahi, Arash; Sabbaghi-Nadooshan, Reza; Moosazadeh, Tohid; Haghparast, Majid (Springer Nature, 2024)Reversible logic circuits are an exciting solution for designing efficient sequential and combinational circuits. Reducing the size of transistors to nanoscale has created new challenges and issues in the field-effect ... -
N-Alkylated Pyridoxal Derivatives as Negative Electrolyte Materials for Aqueous Organic Flow Batteries : Computational Screening
Hamza, Andrea; Németh, Flóra Boróka; Madarász, Ádám; Nechaev, Anton; Pihko, Petri; Peljo, Pekka; Pápai, Imre (Wiley-VCH Verlag, 2023)N-functionalized pyridinium frameworks derived from the three major vitamers of vitamin B6, pyridoxal, pyridoxamine and pyridoxine, have been screened computationally for consideration as negative electrode materials in ... -
Hearing gestures : vocalisations as embodied projections of intentionality in designing non-speech sounds for communicative functions
Tuuri, Kai (University of Jyväskylä, 2011) -
Organic material dissolved during oxygen-alkali pulping of hot-water-extracted spruce sawdust
Lehto, Joni; Alén, Raimo (North Carolina State University, 2016)Untreated and hot-water-extracted (HWE) Norway spruce (Picea abies) sawdust was cooked using the sulfur-free oxygen-alkali (OA) method under the following conditions: temperature, 170 °C; liquor-to-wood ratio, 5:1 L/kg; ...