Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
C-60-mediated hydrogen desorption in Li-N-H systems
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
Show others and affiliations
2012 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 23, no 48, 485406- p.Article in journal (Refereed) Published
Abstract [en]

Hydrogen desorption from a LiH + NH3 mixture is very difficult due to the formation of the stable LiNH4 compound. Using cluster models and first-principles theory, we demonstrate that the C-60 molecule can in fact significantly improve the thermodynamics of ammonia-mediated hydrogen desorption from LiH due to the stabilization of the intermediate state, LiNH4. The hydrogen desorption following the path of LiNH4-C-60 -> LiNH3-C-60 + 1/2H(2) is exothermic. Molecular dynamic simulations show that this reaction can take place even at room temperature (300 K). In contrast, the stable LiNH4 compound cannot desorb hydrogen at room temperature in the absence of C-60. The introduction of C-60 also helps to restrain the NH3 gas which is poisonous in proton exchange membrane fuel cell applications.

Place, publisher, year, edition, pages
2012. Vol. 23, no 48, 485406- p.
Keyword [en]
Lithium Amide, Storage, Molecules, Density, Mechanism, H-2
National Category
Nano Technology
Research subject
SRA - Energy; SRA - E-Science (SeRC)
Identifiers
URN: urn:nbn:se:kth:diva-107604DOI: 10.1088/0957-4484/23/48/485406ISI: 000311138100026Scopus ID: 2-s2.0-84869064014OAI: oai:DiVA.org:kth-107604DiVA: diva2:577049
Funder
FormasSwedish Research Council
Note

QC 20121214

Available from: 2012-12-14 Created: 2012-12-14 Last updated: 2017-12-06Bibliographically 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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Qian, ZhaoAhuja, Rajeev
By organisation
Applied Material Physics
In the same journal
Nanotechnology
Nano Technology

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 45 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf