Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms
Author:
Affiliation:
1. Department of Energy Conversion and Storage
2. Technical University of Denmark
3. DK-4000 Roskilde, Denmark
4. Center for Atomic-scale Materials Design
5. Amminex Emmisions Technology A/S
6. DK-2860 Søborg, Denmark
Abstract
New superior ammonia storage materials are suggested from computational screening. Global optimum of 27 000 mixtures identified testing only ∼1.5% of the candidates, proving the success of the genetic algorithm.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP03133D
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