Project

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Smart carbon-based materials for hydrogen storage

English title Smart carbon-based materials for hydrogen storage
Applicant Züttel Andreas
Number 130509
Funding scheme Sinergia
Research institution Mobilität, Energie und Umwelt Empa
Institution of higher education Swiss Federal Laboratories for Materials Science and Technology - EMPA
Main discipline Condensed Matter Physics
Start/End 01.04.2010 - 30.09.2013
Approved amount 1'500'000.00
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All Disciplines (3)

Discipline
Condensed Matter Physics
Material Sciences
Inorganic Chemistry

Keywords (9)

hydrogen storage; metal borocarbides; metal fullerides; metal borides; first-principles electronic structure calculations; graphite; fullerene; graphene; intercalation compounds

Lay Summary (English)

Lead
Lay summary
A key factor to enable the success of hydrogen as a future energy carrier is the development of an effective hydrogen storage system. In the present project we propose to investigate the possibility to increase the hydrogen storage capacity of carbon-based materials via chemical activation by means of alkali and alkaline earth metal intercalation. The classes of materials we propose to investigate present two distinct molecular geometries:- planar carbon structures: graphene, boron-substituted graphite (BC)n and intercalated boron-substituted graphite M(BC)n, M = Li, Mg, Ca -closed carbon structures: intercalated fullerenes MxC60, and light weight metal covered fullerenes. The central idea of our project is to take advantage of the electronic property modifications induced by hetero-atom substitution, intercalation and coverage of the basic structures, to see wether hydrogen absorption is improved. The methodology we will adopt can be divided into two interconnected parts. The first is focused on the synthesis and characterization of materials to be hydrogenated and the second is the sturdy of the corresponding hydrogenated phases. The knowledge of phase stability, electronic and dynamic properties of the substrates is crucial to improve the properties of the materials to be used as hydrogen storage.
Direct link to Lay Summary Last update: 21.02.2013

Responsible applicant and co-applicants

Employees

Publications

Publication
Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)(2)
Caputo Riccarda, Kupczak Arkadiusz, Sikora Wieslawa, Tekin Adem (2013), Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)(2), in PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15(5), 1471-1480.
Exploring the structure-composition phase space of lithium borocarbide, LixBC for x ≤ 1
Caputo Riccarda (2013), Exploring the structure-composition phase space of lithium borocarbide, LixBC for x ≤ 1, in RSC ADVANCES, 3(26), 10230-10241.
Ionic conductivity in the Mg intercalated fullerene polymer Mg2C60
Pontiroli Daniele, Aramini Matteo, Gaboardi Mattia, Mazzani Marcello, Gorreri Alessandra, Ricco Mauro, Margiolaki Irene, Sheptyakov Denis (2013), Ionic conductivity in the Mg intercalated fullerene polymer Mg2C60, in CARBON, 51, 143-147.
Lithium Dihydroborate: First-Principles Structure Prediction of LiBH2
Caputo Riccarda, Tekin Adem (2012), Lithium Dihydroborate: First-Principles Structure Prediction of LiBH2, in INORGANIC CHEMISTRY, 51(18), 9757-9765.
Reversible hydrogen absorption in sodium intercalated fullerenes
Mauron Philippe, Remhof Arndt, Bliersbach Andreas, Züttel Andreas, Sheptyakov Denis, Gaboardi Mattia, Choucair Mohammad, Pontiroli Daniele, Aramini Matteo, Ricco Mauro (2012), Reversible hydrogen absorption in sodium intercalated fullerenes, in INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37(9), 14307-14314.
Electron paramagnetic resonance study of nanostructured graphite
Kausteklis J, Cevc P, Arcon D, Nasi L, Pontiroli D, Mazzani M, Ricco M (2011), Electron paramagnetic resonance study of nanostructured graphite, in PHYSICAL REVIEW B, 84(12), 1-5.
Muons Probe Strong Hydrogen Interactions with Defective Graphene
Ricco M, Pontiroli D, Mazzani M, Choucair M, Stride JA, Yazyev OV (2011), Muons Probe Strong Hydrogen Interactions with Defective Graphene, in NANO LETTERS, 11(11), 4919-4922.
Spin dynamics at the Mott transition and in the metallic state of the Cs3C60 superconducting phases
Ihara Y, Alloul H, Wzietek P, Pontiroli D, Mazzani M, Ricco M (2011), Spin dynamics at the Mott transition and in the metallic state of the Cs3C60 superconducting phases, in EPL, 94(3), 1-6.
Hydrogen Sorption in Li12C60
Mauron Philippe, Gaboardi Mattia, Remhof Arndt, Bliersbach Andreas, Sheptyakov Denis, Aramini Matteo, Vlahopoulou Gina, Giglio Fabio, Pontiroli Daniele, Riccò Mauro, Züttel Andreas, Hydrogen Sorption in Li12C60, in The Journal of Physical Chemistry C.
Muon spin relaxation reveals the hydrogen storage mechanism in light alkali metal fullerides
Aramini Matteo, Gaboardi Mattia, Vlahopoulou Gina, Pontiroli Daniele, Cavallari Chiara, Milanese Chiara, Riccò Mauro, Muon spin relaxation reveals the hydrogen storage mechanism in light alkali metal fullerides, in Carbon.

Collaboration

Group / person Country
Types of collaboration
Laboratoire de Physique des Solides, Université Paris-Sud France (Europe)
- Research Infrastructure
European Synchrotron Radiation Facility (ESRF), Grenoble France (Europe)
- Research Infrastructure
Department of Experimental Physics, Budapest University of Technology Hungary (Europe)
- Research Infrastructure
Institut Laue-Langevin (ILL), Grenoble France (Europe)
- Research Infrastructure
Griffith University, Queensland Australia (Oceania)
- Publication
- Research Infrastructure

Scientific events

Active participation

Title Type of contribution Title of article or contribution Date Place Persons involved
FisMat 2013 conference Talk given at a conference 09.09.2013 Milan, Italy Pontiroli Daniele; Mauron Philippe; Armini Matteo; Ricco Mauro;
CASTEP Workshop 2013 Poster 29.08.2013 Oxford, Great Britain and Northern Ireland Caputo Riccarda; Nesper Reinhard;
ACNs’2013 conference Talk given at a conference 01.07.2013 Saint-Petersburg, Russia, Russia Armini Matteo; Pontiroli Daniele; Mazzani Marcello; Ricco Mauro;
ACNs’2013 conference Talk given at a conference 01.07.2013 Saint-Petersburg, Russia, Russia Pontiroli Daniele; Ricco Mauro; Armini Matteo;
7th International Hydrogen & Energy Symposium Talk given at a conference 21.01.2013 Stoos, Switzerland, Switzerland Vlachopoulou Georgia; Pontiroli Daniele; Ricco Mauro; Armini Matteo;
GrapHEL workshop Talk given at a conference 27.09.2012 Mykonos, Greece, Greece Armini Matteo; Vlachopoulou Georgia; Pontiroli Daniele; Bliersbach Andreas; Mauron Philippe; Ricco Mauro;
Accelrys European Science Symposium Talk given at a conference 20.06.2012 Brussels, Belgium, Belgium Nesper Reinhard; Caputo Riccarda;
Carbon 2012 Talk given at a conference 17.06.2012 Krakow, Poland, Poland Pontiroli Daniele; Cheptiakov Denis; Armini Matteo; Mazzani Marcello; Ricco Mauro;
6th International Hydrogen & Energy Symposium Talk given at a conference 22.01.2012 Stoos, Switzerland, Switzerland Mazzani Marcello; Cheptiakov Denis; Armini Matteo; Ricco Mauro; Pontiroli Daniele;
Nanotech Italy Poster 23.11.2011 Venezia, Italy, Italy Ricco Mauro; Mazzani Marcello; Pontiroli Daniele;
Gordon Research Conference, Hydrogen-Metal Systems Poster 17.07.2011 North Easton, USA, United States of America Mauron Philippe; Züttel Andreas;
GraphITA Poster 15.05.2011 Assergi-L’Aquila, Italy, Italy Mazzani Marcello; Choucair Mohammad; Pontiroli Daniele; Ricco Mauro;
Faraday Discussions 151 Poster 18.04.2011 Didcot, Oxon, United Kingdom, Great Britain and Northern Ireland Pontiroli Daniele; Mazzani Marcello; Choucair Mohammad; Ricco Mauro;
5th International Hydrogen & Energy Symposium Talk given at a conference 23.01.2011 Stoos, Switzerland, Switzerland Ricco Mauro; Pontiroli Daniele; Mazzani Marcello;
5th International Hydrogen & Energy Symposium Talk given at a conference 23.01.2011 Stoos, Switzerland, Switzerland Ricco Mauro; Mazzani Marcello; Mauron Philippe; Pontiroli Daniele; Züttel Andreas;
5th International Hydrogen & Energy Symposium Talk given at a conference 23.01.2011 Stoos, Switzerland, Switzerland Ricco Mauro; Pontiroli Daniele; Choucair Mohammad; Mazzani Marcello;
Carbon 2010 Talk given at a conference 11.07.2010 Clemson SC, USA, United States of America Choucair Mohammad; Ricco Mauro; Mazzani Marcello; Pontiroli Daniele;


Associated projects

Number Title Start Funding scheme
139173 Single Crystal Diffractometer with Cu/Mo Microsource 01.12.2011 R'EQUIP

Abstract

A key factor to enable the success of the hydrogen as a future fuel and hence to boost the hydrogen economy, is the development of active hydrogen storage systems. Current available technologies for on-board hydrogen storage (physical storage via compression and liquefaction, chemical storage in irreversible hydrogen carriers, reversible metal hydrides gas-on-solid adsorption) reveal inadequate and/or inefficient for a broader range of applications. Although it is clear that a compact, light, safe and affordable containment of hydrogen can only be achieved by adopting a solid absorber, the improvement of the solid state hydrogen storage capacity of the several materials proposed as good candidates, e.g. mixed metal hydrides, light metal borohydrides or alanates, still remain a central challenge. This in particular if referred to operative (p,T) conditions at which hydrogen can be desorbed and absorbed. Therefore, considerations of performance, cost, safety and geometric limitations have pushed the research in the direction to search for di fferent and improved solid state hydrogen storage materials. In the present project, we propose to investigate the possibility. to increase the hydrogen storage capacity of carbon-based materials via chemical activation by means of alkali and alkaline earth metal intercalation. The classes of materials we propose to investigate present two distinct molecular geometries: 1. planar carbon structures: boron-substituted graphite (BC)n and intercalated boron-substituted graphite, M(BC)n, M = Li;Mg; Ca; 2. close carbon structures: intercalated fullerene MxC60;M = Li; Na;Mg and light metal covered fullerene. Part of these materials has never been previously synthesized and none of them has been properly investigated with reference to their hydrogen storage capabilities. The central idea of our project is to take advantage of the electronic property modifications induced by heteroatom substitution, intercalation and coverage of graphite- and fullerene-like structures, to see whether hydrogen absorption is improved. In addition, the comparison between the two molecular arrangements, planar and close, will enable to highlight the key role of the molecular curvature on the absorption properties. For example, boron acts as electron acceptor and therefore can heavily modify the electronic properties of the host substrate, as in boro-substituted graphite layers. The expected contribution from each partner is therefore focused on giving answers to targeted questions in a joint and coordinated manner. The methodology, we will adopt, can be divided in two main highly interconnected parts. The first is focused on the synthesis and characterization of materials (substrates) to be hydrogenated and the second on the corresponding hydrogenated phase. The knowledge of phase stability, electronic and dynamic properties of the substrates is crucial to the subsequent hydrogenation and de-hydrogenation processes they will undergo. Accordingly, the core tasks, on which the cooperative and interdisciplinary approach is based, are: 1. theoretical and computational chemistry to model structures and derive those observables directly comparable with experimentally measurable quantities; 2. synthesis of the materials for hydrogen storage; 3. structural and chemico-physical property characterization of bare substrates and the corresponding hydrogenated phases; 4. hydrogenation processes, thermodynamics and kinetics of hydrogen absorption, to elucidate the mechanism of hydrogen sorption.
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