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Transition Metals Doped MgH2 for Hydrogen Storage: A Hybrid Density Functional Calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Brown University, Providence.
Indian Institute of Technology - Indore, India.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Institute of Technology (KTH).
2013 (English)In: AIP AdvancesArticle in journal (Refereed) Submitted
Abstract [en]

In this study, we have investigated the structural, electronic and thermodynamic

properties of MgH2 doped with selected transition metals (TMs) by means of hybrid

density functional theory (PBE0). On the structural side, the calculated lattice

parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all

the other dopants indicating volumetrically increased hydrogen density. Except Fe, all

the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu,

Nb, Ni and V proving more efficient than others studied TM’s. The electronic

properties have been studied by density of states and correlated with hydrogen

adsorption energies.

Place, publisher, year, edition, pages
Uppsala, 2013.
Keyword [en]
Transition metals, Desorption energy, Hydrogen Storage
National Category
Natural Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-206633OAI: oai:DiVA.org:uu-206633DiVA: diva2:644765
Available from: 2013-09-02 Created: 2013-09-02 Last updated: 2014-01-23Bibliographically approved
In thesis
1. Computational Insights on Functional Materials for Clean Energy Storage: Modeling, Structure and Thermodynamics
Open this publication in new window or tab >>Computational Insights on Functional Materials for Clean Energy Storage: Modeling, Structure and Thermodynamics
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. But the transformation towards the hydrogen-based economy is hindered by the unavailability of suitable storage medium for hydrogen. First principles calculations based on density functional theory has been employed in this thesis to investigate the structures modelling and thermodynamics of various efficient materials capable of storing hydrogen under chemisorption and physisorption mechanisms.

Thanks to their high storage capacity, abundance and low cost, metal hydride (MgH2) has been considered as promising choice for hydrogen storage. However, the biggest drawback is their strong binding with the absorbed hydrogen under chemisorption, which make them inappropriate for operation at ambient conditions. Different strategies have been applied to improve the thermodynamics including doping with light and transitions metals in different phases of MgH2 in bulk form.  Application of mechanical strain along with Al, Si and Ti doping on MgH2 (001) and (100) surfaces has also been found very useful in lowering the dehydrogenation energies that ultimately improve adsorption/desorption temperatures.

Secondly, in this thesis, two-dimensional materials with high surface area have been studied for the adsorption of hydrogen in molecular form (H2) under physisorption. The main disadvantage of this kind of storage is that the adsorption of H2 with these nanostructures likes graphane, silicene, silicane, BN-sheets, BC3 sheets are low and demand operation at cryogenic conditions. To enhance the H2 binding and attain high storage capacity the above-mentioned nanostructures have been functionalized with light metals (alkali, alkaline) and polylithiated species  (OLi2, CLi3, CLi4). The stabilities of the designed functional materials for H2 storage have been verified by means of molecular dynamics simulations.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2013. 66 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1073
Keyword
Density functional theory, Molecular dynamics, Hydrogen storage, Chemisorption, Physisorption, Functionalization
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-206938 (URN)978-91-554-8751-5 (ISBN)
Public defence
2013-10-28, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2013-10-04 Created: 2013-09-07 Last updated: 2014-01-23

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