The eﬀects of strain and doping on the release of hydrogen fromthe MgH2(110) surface
2013 (English)In: Computational Material ScienceArticle in journal (Refereed) Submitted
In this letter, density functional theory has been employed to investigate the release or
desorption of hydrogen from the MgH2(110) 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
Uppsala: Stockholm , 2013.
Research subject Physics with spec. in Atomic, Molecular and Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-206634OAI: oai:DiVA.org:uu-206634DiVA: diva2:644769