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
Strain and doping effects on the energetics of hydrogen desorption from the MgH2 (001) surface
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.
Show others and affiliations
2013 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 101, no 2, 27006- p.Article in journal (Refereed) Published
Abstract [en]

On the basis of first-principles calculations we have systematically investigated the energetics of hydrogen desorption from the MgH2 (001) surface. Based on total energy and electronic structure calculations, two modes namely strain and doping of selected dopants (Al, Si, Ti) and the combined effect of both on the dehydrogenation energies (ΔH) of MgH2 (001) systems have been analyzed. The maximum improvement in ΔH has been obtained with the combined effect of doping and strain. Among all the dopants, Al gives the lowest value of ΔH when the system Al-MgH2 is subjected to a 7.5% biaxial symmetric strain whereas the Si-MgH2 systems show the least improvement in ΔH. The doping of Ti on MgH 2 (001) is also very beneficial even without strain. The reduction in ΔH is caused by the charge localization on the metal atoms, destabilization and the weakening of metal-hydrogen bonds.

Place, publisher, year, edition, pages
2013. Vol. 101, no 2, 27006- p.
Keyword [en]
Magnesium Hydride, Ab-Initio, Ti, Storage, Al, Metals, Alloy, Mn
National Category
Other Physics Topics
Identifiers
URN: urn:nbn:se:kth:diva-119674DOI: 10.1209/0295-5075/101/27006ISI: 000314677100029Scopus ID: 2-s2.0-84874136891OAI: oai:DiVA.org:kth-119674DiVA: diva2:612195
Funder
Formas
Note

QC 20130320

Available from: 2013-03-20 Created: 2013-03-20 Last updated: 2017-12-06Bibliographically approved
In thesis
1. Heavy Metal Compounds and Hydrogen Storage Materials from Ab Initio Calculations
Open this publication in new window or tab >>Heavy Metal Compounds and Hydrogen Storage Materials from Ab Initio Calculations
2013 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

In principle, most of the properties of solids can be determined by their electronic structures. So the understanding of electronic structures is essential. This thesis presents two classes of materials using ab initio method based on density functional theory. One is heavy metal compounds like Ta2AlC, ThO and the other one is hydrogen storage material namely MgH2 surfaces.

The study of correlation and relativistic effects in Ta2AlC are presented. Based on our results, Ta2AlC is a weakly correlated system. Our study shows that the spin - orbital coupling does not play a very important role where as the other relativistic corrections such as mass velocity and Darwin terms have a significant effect on the electronic properties.

The stability of rock salt like ThO has been proposed based on the first principle calculation. ThO can be stabilized under pressure. The driving force is the sd to f charge transfer in Th.

We have investigated the energetics of hydrogen desorption from the MgH2 (110) and (001) surfaces. The doping of foreign metal elements and strain were used to reduce the dehydrogenation energy. The reduction in dehydrogenation energy is caused by the charge localization on the metal atoms which leads to destabilization and the weakening of metal - hydrogen bonds.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2013. vii, 32 p.
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-120062 (URN)978-91-7501-675-7 (ISBN)
Presentation
2013-04-10, Sal M131, Brinellvägen 23, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20130327

Available from: 2013-03-27 Created: 2013-03-27 Last updated: 2013-03-27Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
De Sarkar, AbirSun, WeiweiAhuja, Rajeev
By organisation
Applied Material Physics
In the same journal
Europhysics letters
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 42 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