Change search
ReferencesLink to record
Permanent link

Direct link
Improvement in the desorption of H-2 from the MgH2 (110) surface by means of doping and mechanical strain
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
Show others and affiliations
2014 (English)In: Computational materials science, ISSN 0927-0256, Vol. 86, 165-169 p.Article in journal (Refereed) Published
Abstract [en]

In this letter, density functional theory has been employed to investigate the release or desorption of hydrogen from the MgH2 (1 1 0) surface. To improve upon the energetics for hydrogen desorption from this system, the effects of strain and doping by Al, Si, Ti have been explored. Both of these two effects have been found to be effective. The strain applied along the X direction induces more prominent effects than along the Y direction. Regarding the doping, the system doped with Al gives the most noticeable effect. The Si doped system shows the least improvement while the Ti doped system lies in between as compared to the other two. The combination of doping and strain effects is found to be more efficacious.

Place, publisher, year, edition, pages
2014. Vol. 86, 165-169 p.
Keyword [en]
Hydrogen storage materials, Dehydrogenation energy, Magnesium hydride, Chemical doping and mechanical strain, Ab initio study
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-145083DOI: 10.1016/j.commatsci.2014.01.029ISI: 000333947000023ScopusID: 2-s2.0-84894254024OAI: diva2:716357
Swedish Energy AgencySwedish Research CouncilCarl Tryggers foundation The Wenner-Gren Foundation

QC 20140509

Available from: 2014-05-09 Created: 2014-05-08 Last updated: 2014-05-09Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Sun, WeiweiLuo, WeiAhuja, Rajeev
By organisation
Applied Material Physics
In the same journal
Computational materials science
Materials Engineering

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 25 hits
ReferencesLink to record
Permanent link

Direct link