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Oxygen- and nitrogen-chemisorbed carbon nanostructures for Z-scheme photocatalysis applications
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.
2012 (English)In: Journal of nanoparticle research, ISSN 1388-0764, E-ISSN 1572-896X, Vol. 14, no 8, 895- p.Article in journal (Refereed) Published
Abstract [en]

Here focusing on the very new experimental finding on carbon nanomaterials for solid-state electron mediator applications in Z-scheme photocatalysis, we have investigated different graphene-based nanostructures chemisorbed by various types and amounts of species such as oxygen (O), nitrogen (N) and hydroxyl (OH) and their electronic structures using density functional theory. The work functions of different nanostructures have also been investigated by us to evaluate their potential applications in Z-scheme photocatalysis for water splitting. The N-, O-N-, and N-N-chemisorbed graphene-based nanostructures (32 carbon atoms supercell, corresponding to lattice parameter of about 1 nm) are found promising to be utilized as electron mediators between reduction level and oxidation level of water splitting. The O- or OH-chemisorbed nanostructures have potential to be used as electron conductors between H-2-evolving photocatalysts and the reduction level (H+/H-2). This systematic study is proposed to understand the properties of graphene-based carbon nanostructures in Z-scheme photocatalysis and guide experimentalists to develop better carbon-based nanomaterials for more efficient Z-scheme photocatalysis applications in the future.

Place, publisher, year, edition, pages
2012. Vol. 14, no 8, 895- p.
Keyword [en]
Carbon nanostructures, Z-scheme photocatalysis, Hydrogen production, Water splitting, Electron mediator, Graphene oxide, Nanoscale clusters
National Category
Nano Technology
Research subject
SRA - Energy; SRA - E-Science (SeRC)
Identifiers
URN: urn:nbn:se:kth:diva-102348DOI: 10.1007/s11051-012-0895-4ISI: 000307273400005Scopus ID: 2-s2.0-84863737131OAI: oai:DiVA.org:kth-102348DiVA: diva2:552416
Funder
Swedish Research Council
Note

QC 20120914

Available from: 2012-09-14 Created: 2012-09-14 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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