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Energetic and structural analysis of N2H4BH3 inorganic solid and its modified material for hydrogen storage
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.
2013 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 38, no 16, 6718-6725 p.Article in journal (Refereed) Published
Abstract [en]

Here we have exposed the electronic structure, chemical bonding of the light-weight N2H4BH3 inorganic material for hydrogen storage applications and analyzed its hydrogen removal energetics using state-of-the-art first-principles method. The mechanism for the H-host bond weakening in this kind of solid has also been explored. It is shown that the electronic density of states of N(2)H(4)BH(3)d solid near the Fermi level is mainly contributed by the B p-states, H (B) s-states, and the end N p-states. The calculated smallest hydrogen removal energy of N2H4BH3 solid is 4.16 eV. One Li-modified structure has been obtained through ab initio relaxations and its hydrogen removal energies are found dramatically decreased by as much as 50% compared with those of pristine N2H4BH3 solid. The B-H bond weakening is attributed to the elongation of the bond length; for the N H bonds, the weakening is found to be due to the destabilization of N-H bonds before hydrogen removal and the stabilization of residual N-H bond after hydrogen removal. The weakening of these bonds is of great significance for the improvement of hydrogen desorption kinetics of the material. We propose this study should help to deepen understanding of properties of N2H4BH3 inorganic solid and its related materials for hydrogen storage applications and guide experimentalists and engineers to develop better candidate materials for the advance of the field.

Place, publisher, year, edition, pages
Elsevier, 2013. Vol. 38, no 16, 6718-6725 p.
Keyword [en]
Hydrogen storage, Density functional theory, N2H4BH3, Chemical hydride, Hydrogen energy
National Category
Condensed Matter Physics
Research subject
SRA - Energy; SRA - E-Science (SeRC)
Identifiers
URN: urn:nbn:se:kth:diva-129216DOI: 10.1016/j.ijhydene.2013.03.124ISI: 000319958400018Scopus ID: 2-s2.0-84877687157OAI: oai:DiVA.org:kth-129216DiVA: diva2:650861
Funder
Swedish Research CouncilFormasThe Wenner-Gren Foundation
Note

QC 20130925

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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