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Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms

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Authors:
  • Jensen, Peter Bjerre ;
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    Orcid logo0000-0002-9297-2098
    Center for Atomic-scale Materials Design, Center, Technical University of Denmark
  • Lysgaard, Steen ;
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    Orcid logo0000-0002-2032-8949
    Department of Energy Conversion and Storage, Technical University of Denmark
  • Quaade, Ulrich J. ;
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    Amminex Emmisions Technology A/S
  • Vegge, Tejs
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    Orcid logo0000-0002-1484-0284
    Department of Energy Conversion and Storage, Technical University of Denmark
DOI:
10.1039/C4CP03133D
Abstract:
Metal halide ammines have great potential as a future, high-density energy carrier in vehicles. So far known materials, e.g. Mg(NH3)6Cl2 and Sr(NH3)8Cl2, are not suitable for automotive, fuel cell applications, because the release of ammonia is a multi-step reaction, requiring too much heat to be supplied, making the total efficiency lower. Here, we apply density functional theory (DFT) calculations to predict new mixed metal halide ammines with improved storage capacities and the ability to release the stored ammonia in one step, at temperatures suitable for system integration with polymer electrolyte membrane fuel cells (PEMFC). We use genetic algorithms (GAs) to search for materials containing up to three different metals (alkaline-earth, 3d and 4d) and two different halides (Cl, Br and I) – almost 27000 combinations, and have identified novel mixtures, with significantly improved storage capacities. The size of the search space and the chosen fitness function make it possible to verify that the found candidates are the best possible candidates in the search space, proving that the GA implementation is ideal for this kind of computational materials design, requiring calculations on less than two percent of the candidates to identify the global optimum.
Type:
Journal article
Language:
English
Published in:
Physical Chemistry Chemical Physics, 2014, Vol 16, p. 19732-19740
Main Research Area:
Science/technology
Publication Status:
Published
Review type:
Peer Review
Submission year:
2014
Scientific Level:
Scientific
ID:
269736514

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