LLAVES

Computational Design for Lightweight Ca-Mg-based Laves Phases for Hydrogen Storage

Coordinatore	FUNDACION IMDEA MATERIALES    more  Organization address address: CALLE ERIC KANDEL 2 PARQUE CIENTIFICO Y TECNOLOGICO TECNOGETAFE city: GETAFE postcode: 28906 contact info Titolo: Mr. Nome: Miguel ángel Cognome: Rodiel Email: send email Telefono: +34 91 5493422 Fax: 34915503047
Nazionalità Coordinatore	Spain [ES]
Totale costo	176˙053 €
EC contributo	176˙053 €
Programma	FP7-PEOPLE Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	FP7-PEOPLE-2011-IEF
Funding Scheme	MC-IEF
Anno di inizio	0
Periodo (anno-mese-giorno)	0000-00-00   -   0000-00-00

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	FUNDACION IMDEA MATERIALES  Organization address address: CALLE ERIC KANDEL 2 PARQUE CIENTIFICO Y TECNOLOGICO TECNOGETAFE city: GETAFE postcode: 28906 contact info Titolo: Mr. Nome: Miguel ángel Cognome: Rodiel Email: send email Telefono: +34 91 5493422 Fax: 34915503047	ES (GETAFE)	coordinator	176˙053.20

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 Obiettivo del progetto (Objective)

'Given the current energy crisis, caused by the depletion of fossil fuel sources and/or environmental necessity to reduce CO2, geopolitical and environmental concerns surrounding energy uncertainty have become a topic difficult to ignore. It is, therefore, of paramount importance, for the present and long term viability of the European (and global) economy, to find more efficient means to produce, store and transport energy. To this end, hydrogen-based technologies, have been put forward as one of the technologies that could potentially play a significant role in the mid- and long-term future of energy generation. In this work, we aim to address one of the most important hurdles towards a hydrogen economy: hydrogen storage. We propose to use a combination of computational techniques, Density Functional Theory (DFT), kinetic Monte Carlo (kMC) and CALculation of PHAse Diagrams (CALPHAD), to study lightweight Laves phase materials as possible candidates for hydrogen storage. The information extracted from DFT and kMC calculations will be used to generate phase diagrams and thermodynamics databases, via CALPHAD calculations. This information will then be employed to design lightweight Ca-Mg-based materials, with a targeted hydrogen storage capacity close to 4 wt.% and reversible hydrogen absorption below 100 ºC. The successful outcome of this project could have a two-fold impact: on a technological level, the information obtained from this program will be very valuable to the development of cheap lightweight Ca-Mg-based hydrogen storage alloys for automobile applications. On a more fundamental level, this project could provide an unprecedented understanding of the structural and chemical properties of these materials. Also, this project will represent the first attempt, in this field, to combine DFT, kMC and CALPHAD calculations together and therefore will provide information on the feasibility/success of this technique and its application to other systems.'