Computational screening of mixed metal halide ammines

Peter Bjerre Jensen, Steen Lysgaard, Ulrich Quaade, Tejs Vegge

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review


Metal halide ammines, e.g. Mg(NH3)6Cl2 and Sr(NH3)8Cl2, can reversibly store ammonia, with high volumetric hydrogen storage capacities. The storage in the halide ammines is very safe, and the salts are therefore highly relevant as a carbon-free energy carrier in future transportation infrastructure. In this project we are searching for improved mixed materials with optimal desorption temperatures and kinetics, optimally releasing all ammonia in one step.
We apply Density Functional Theory, DFT, calculations on mixed compounds selected by a Genetic Algorithm (GA), relying on biological principles of natural selection. The GA is evolving from an initial (random) population and selecting those with highest fitness, a function based on e.g. stability, release temperature and storage capacity. The search space includes all alkaline, alkaline earth, 3d and 4d metals and the four lightest halides. In total the search spaces consists of millions combinations, which makes a GA ideal, to reduce the number of necessary calculations. We are screening for a one step release from either a hexa or octa ammine, and we have found promising candidates, which will be further investigated ? both computationally and experimentally.
Original languageEnglish
Publication date2013
Publication statusPublished - 2013
EventE-MRS 2013 Fall Meeting. Symposium C - Central Campus of Warsaw University of Technology, Warsaw, Poland
Duration: 16 Sep 201320 Sep 2013


ConferenceE-MRS 2013 Fall Meeting. Symposium C
LocationCentral Campus of Warsaw University of Technology
Internet address


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