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Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2014 (English)In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 258, 88-91 p.Article in journal (Refereed) Published
Abstract [en]

Here we have investigated systematically the effects of various light-metals (Mg, Al) and transition-metals (V, Cr, Mn, Fe, Co, Cu, Zn) on the electrochemical properties of NiTiH hydrides as anodes for Li-ion battery applications. Based on the pristine NiTiH, a screening study in terms of the structure volume, average voltage and specific capacity has been performed to choose the most proper metal dopants. The most thermodynamically stable doping sites (Ni or Ti site) of various dopant metals have been determined respectively. It is finally summarized that in this study, the light metal Al or the transition metals Cr, Mn and Fe have the most comprehensive effects and are the most promising metal dopants for the pristine NiTiH hydride. This theoretical study is proposed to help understand the properties of the material and guide the design and development of more efficient metal-hydrides materials for Li-ion battery anode applications.

Place, publisher, year, edition, pages
Elsevier, 2014. Vol. 258, 88-91 p.
Keyword [en]
Li-ion battery, NiTiH hydride, Doping, Metal, DFT
National Category
Condensed Matter Physics
Research subject
SRA - Energy; SRA - E-Science (SeRC)
Identifiers
URN: urn:nbn:se:kth:diva-129219DOI: 10.1016/j.ssi.2014.02.007ISI: 000334084900013Scopus ID: 2-s2.0-84894682282OAI: oai:DiVA.org:kth-129219DiVA: diva2:650869
Funder
Swedish Research CouncilSwedish Energy AgencyThe Wenner-Gren FoundationStandUpCarl Tryggers foundation
Note

QC 20140516.  Updated from submitted to published.

Available from: 2013-09-23 Created: 2013-09-23 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

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