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Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2012 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 116, no 20, 10861-10866 p.Article in journal (Refereed) Published
Abstract [en]

One of the most technically challenging barriers to the widespread commercialization of hydrogen-fueled devices and vehicles remains hydrogen storage. More environmentally friendly and effective nonmetal catalysts are required to improve hydrogen sorption. In this paper, through a combination of experiment and theory, we evaluate and explore the catalytic effects of layered graphene nanofibers toward hydrogen release of light metal hydrides such as sodium alanate. Graphene nanofibers, especially the helical kind, are found to considerably improve hydrogen release from NaAlH4, which is of significance for the further enhancement of this practical material for environmentally friendly and effective hydrogen storage applications. Using density functional theory, we find that carbon sheet edges, regardless of whether they are of zigzag or armchair type, can weaken Al-H bonds in sodium alanate, which is believed to be due to a combination of NaAlH4 destabilization and dissociation product stabilization. The helical form of graphene nanofibers, with larger surface area and curved configuration, appears to benefit the functionalization of carbon sheet edges. We believe that our combined experimental and theoretical study will stimulate more explorations of other microporous or mesoporous nanomaterials with an abundance of exposed carbon edges in the application of practical complex light metal hydride systems.

Place, publisher, year, edition, pages
2012. Vol. 116, no 20, 10861-10866 p.
Keyword [en]
Total-Energy Calculations, Wave Basis-Set, Storage Materials, Carbon Nanomaterials, Metal-Catalysts, Naalh4, Algorithm, Hydride, Density
National Category
Physical Chemistry
Research subject
SRA - Energy; SRA - E-Science (SeRC)
Identifiers
URN: urn:nbn:se:kth:diva-98004DOI: 10.1021/jp300934hISI: 000304338500004Scopus ID: 2-s2.0-84861522843OAI: oai:DiVA.org:kth-98004DiVA: diva2:535235
Funder
Swedish Research Council
Note

QC 20120619

Available from: 2012-06-19 Created: 2012-06-18 Last updated: 2017-12-07Bibliographically approved
In thesis
1. Atomistic Modelling of Materials for Clean Energy Applications: hydrogen generation, hydrogen storage, and Li-ion battery
Open this publication in new window or tab >>Atomistic Modelling of Materials for Clean Energy Applications: hydrogen generation, hydrogen storage, and Li-ion battery
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, a number of clean-energy materials for hydrogen generation, hydrogen storage, and Li-ion battery energy storage applications have been investigated through state-of-the-art density functional theory.

As an alternative fuel, hydrogen has been regarded as one of the promising clean energies with the advantage of abundance (generated through water splitting) and pollution-free emission if used in fuel cell systems. However, some key problems such as finding efficient ways to produce and store hydrogen have been hindering the realization of the hydrogen economy. Here from the scientific perspective, various materials including the nanostructures and the bulk hydrides have been examined in terms of their crystal and electronic structures, energetics, and different properties for hydrogen generation or hydrogen storage applications. In the study of chemisorbed graphene-based nanostructures, the N, O-N and N-N decorated ones are designed to work as promising electron mediators in Z-scheme photocatalytic hydrogen production. Graphene nanofibres (especially the helical type) are found to be good catalysts for hydrogen desorption from NaAlH4. The milestone nanomaterial, C60, is found to be able to significantly improve the hydrogen release from the (LiH+NH3) mixture. In addition, the energetics analysis of hydrazine borane and its derivative solid have revealed the underlying reasons for their excellent hydrogen storage properties. 

As the other technical trend of replacing fossil fuels in electrical vehicles, the Li-ion battery technology for energy storage depends greatly on the development of electrode materials. In this thesis, the pure NiTiH and its various metal-doped hydrides have been studied as Li-ion battery anode materials. The Li-doped NiTiH is found to be the best candidate and the Fe, Mn, or Cr-doped material follows.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2013. 83 p.
Keyword
Renewable energy, Materials science, Hydrogen production, Hydrogen storage, Li-ion battery, Density functional theory
National Category
Condensed Matter Physics
Research subject
SRA - Energy; SRA - E-Science (SeRC)
Identifiers
urn:nbn:se:kth:diva-129220 (URN)978-91-7501-873-7 (ISBN)
Public defence
2013-10-18, Kollegiesallen, Brinellvägen 8, plan04, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20130925

Available from: 2013-09-25 Created: 2013-09-23 Last updated: 2013-09-25Bibliographically approved

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