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Computer simulation study of in-zeolites templated carbon replicas: structural and adsorption properties for hydrogen storage application; simulation numerique de repliques de zeolithes en carbone: structures et proprietes d'adsorption en vue d'une application au stockage d'hydrogene

Abstract

Hydrogen storage is the key issue to envisage this gas for instance as an energy vector in the field of transportation. Porous carbons are materials that are considered as possible candidates. We have studied well-controlled microporous carbon nano-structures, carbonaceous replicas of meso-porous ordered silica materials and zeolites. We realized numerically (using Grand Canonical Monte Carlo Simulations, GCMC) the atomic nano-structures of the carbon replication of four zeolites: AlPO{sub 4}-5, silicalite-1, and Faujasite (FAU and EMT). The faujasite replicas allow nano-casting of a new form of carbon crystalline solid made of tetrahedrally or hexagonally interconnected single wall nano-tubes. The pore size networks are nano-metric giving these materials optimized hydrogen molecular storage capacities (for pure carbon phases). However, we demonstrate that these new carbon forms are not interesting for room temperature efficient storage compared to the void space of a classical gas cylinder. We showed that doping with an alkaline element, such as lithium, one could store the same quantities at 350 bar compared to a classical tank at 700 bar. This result is a possible route to achieve interesting performances for on-board docking systems for instance. (author)
Authors:
Publication Date:
May 15, 2007
Product Type:
Thesis/Dissertation
Report Number:
FRNC-TH-7248
Resource Relation:
Other Information: TH: These sciences des materiaux; 440 refs; Also available from BU de l'Universite de la Mediterranee. Bibliotheque Sciences-Luminy Case 904, 13288 -Marseille Cedex 9 (France)
Subject:
08 HYDROGEN; ADSORPTION; CARBON; COMPUTERIZED SIMULATION; ELECTRONIC STRUCTURE; FAUJASITE; HYDROGEN STORAGE; MONTE CARLO METHOD; MORPHOLOGY; NANOTUBES; POROSITY; RESEARCH PROGRAMS; TEXTURE
OSTI ID:
21096889
Research Organizations:
Aix-Marseille-2 Univ., 13 - Marseille (France)
Country of Origin:
France
Language:
French
Other Identifying Numbers:
TRN: FR0800875107518
Availability:
Available from INIS in electronic form
Submitting Site:
FRN
Size:
237 pages
Announcement Date:
Dec 08, 2008

Citation Formats

Roussel, T. Computer simulation study of in-zeolites templated carbon replicas: structural and adsorption properties for hydrogen storage application; simulation numerique de repliques de zeolithes en carbone: structures et proprietes d'adsorption en vue d'une application au stockage d'hydrogene. France: N. p., 2007. Web.
Roussel, T. Computer simulation study of in-zeolites templated carbon replicas: structural and adsorption properties for hydrogen storage application; simulation numerique de repliques de zeolithes en carbone: structures et proprietes d'adsorption en vue d'une application au stockage d'hydrogene. France.
Roussel, T. 2007. "Computer simulation study of in-zeolites templated carbon replicas: structural and adsorption properties for hydrogen storage application; simulation numerique de repliques de zeolithes en carbone: structures et proprietes d'adsorption en vue d'une application au stockage d'hydrogene." France.
@misc{etde_21096889,
title = {Computer simulation study of in-zeolites templated carbon replicas: structural and adsorption properties for hydrogen storage application; simulation numerique de repliques de zeolithes en carbone: structures et proprietes d'adsorption en vue d'une application au stockage d'hydrogene}
author = {Roussel, T}
abstractNote = {Hydrogen storage is the key issue to envisage this gas for instance as an energy vector in the field of transportation. Porous carbons are materials that are considered as possible candidates. We have studied well-controlled microporous carbon nano-structures, carbonaceous replicas of meso-porous ordered silica materials and zeolites. We realized numerically (using Grand Canonical Monte Carlo Simulations, GCMC) the atomic nano-structures of the carbon replication of four zeolites: AlPO{sub 4}-5, silicalite-1, and Faujasite (FAU and EMT). The faujasite replicas allow nano-casting of a new form of carbon crystalline solid made of tetrahedrally or hexagonally interconnected single wall nano-tubes. The pore size networks are nano-metric giving these materials optimized hydrogen molecular storage capacities (for pure carbon phases). However, we demonstrate that these new carbon forms are not interesting for room temperature efficient storage compared to the void space of a classical gas cylinder. We showed that doping with an alkaline element, such as lithium, one could store the same quantities at 350 bar compared to a classical tank at 700 bar. This result is a possible route to achieve interesting performances for on-board docking systems for instance. (author)}
place = {France}
year = {2007}
month = {May}
}