Jump to main content
Jump to site search

Issue 36, 2014
Previous Article Next Article

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

Author affiliations

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 27 000 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.

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 16 Jul 2014, accepted on 05 Aug 2014 and first published on 05 Aug 2014


Article type: Paper
DOI: 10.1039/C4CP03133D
Author version
available:
Download author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 19732-19740
  • Open access: Creative Commons BY license
  •   Request permissions

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

    P. B. Jensen, S. Lysgaard, U. J. Quaade and T. Vegge, Phys. Chem. Chem. Phys., 2014, 16, 19732
    DOI: 10.1039/C4CP03133D

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements