Computational Screening of Mixed Metal Halide Ammines

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

Computational Screening of Mixed Metal Halide Ammines

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

Research output: Contribution to conference › Conference abstract for conference › Research › peer-review

Abstract

Metal halide ammines, e.g. Mg(NH3)6Cl2 and Sr(NH3)8Cl2, can reversibly store ammonia, with high volumetric hydrogen storage capacities. In this project we are searching for improved mixed materials with optimal desorption temperature and kinetics. We apply 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, 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, giving in total almost two million combinations.

Original language	English
Publication date	2012
Publication status	Published - 2012
Event	1st European Early Stage Researchers’ Conference on Hydrogen Storage - Belgrade, Serbia Duration: 3 Dec 2012 → 5 Dec 2012

Conference

Conference	1st European Early Stage Researchers’ Conference on Hydrogen Storage
Country/Territory	Serbia
City	Belgrade
Period	03/12/2012 → 05/12/2012

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Computational Screening of Mixed Metal Halide Ammines
Jensen, P. B. (Lecturer)
4 Dec 2012
Activity: Talks and presentations › Conference presentations

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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. In this project we are searching for improved mixed materials with optimal desorption temperature and kinetics. We apply 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, 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, giving in total almost two million combinations.",

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AU - Jensen, Peter Bjerre

AU - Lysgaard, Steen

AU - Quaade, Ulrich

AU - Vegge, Tejs

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Y1 - 2012

N2 - Metal halide ammines, e.g. Mg(NH3)6Cl2 and Sr(NH3)8Cl2, can reversibly store ammonia, with high volumetric hydrogen storage capacities. In this project we are searching for improved mixed materials with optimal desorption temperature and kinetics. We apply 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, 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, giving in total almost two million combinations.

AB - Metal halide ammines, e.g. Mg(NH3)6Cl2 and Sr(NH3)8Cl2, can reversibly store ammonia, with high volumetric hydrogen storage capacities. In this project we are searching for improved mixed materials with optimal desorption temperature and kinetics. We apply 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, 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, giving in total almost two million combinations.

M3 - Conference abstract for conference

T2 - 1st European Early Stage Researchers’ Conference on Hydrogen Storage

Y2 - 3 December 2012 through 5 December 2012

ER -

Computational Screening of Mixed Metal Halide Ammines

Abstract

Conference

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Computational Screening of Mixed Metal Halide Ammines

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