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Abstract
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.
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 language | English |
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Publication date | 2013 |
Publication status | Published - 2013 |
Event | E-MRS 2013 Fall Meeting. Symposium C - Central Campus of Warsaw University of Technology, Warsaw, Poland Duration: 16 Sep 2013 → 20 Sep 2013 http://www.emrs-strasbourg.com/index.php?option=com_content&task=view&id=572&Itemid=1584 |
Conference
Conference | E-MRS 2013 Fall Meeting. Symposium C |
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Location | Central Campus of Warsaw University of Technology |
Country/Territory | Poland |
City | Warsaw |
Period | 16/09/2013 → 20/09/2013 |
Internet address |
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Dive into the research topics of 'Computational screening of mixed metal halide ammines'. Together they form a unique fingerprint.Activities
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Computational screening of mixed metal halide ammines
Peter Bjerre Jensen (Lecturer)
17 Sep 2013Activity: Talks and presentations › Conference presentations