In English

Hydrogen adsorption on graphene and coronene: A van der Waals density functional study

Eskil Varenius
Göteborg : Chalmers tekniska högskola, 2011. 55 s.
[Examensarbete på avancerad nivå]

This thesis investigates hydrogen adsorption on graphene and coronene within the framework of density functional theory. The new nonlocal van der Waals density functional (vdW-DF) method is used: the original version, vdW-DF1, and the new higher accuracy version, vdW-DF2. Hydrogen adsorption is studied in the context of formation of molecular hydrogen in interstellar space, a process thought to depend on hydrogen adsorbing on a graphitic surface. Calculations were done for hydrogen above coronene and graphene with both vdW-DF1 and vdW-DF2 to investigate how these functionals perform in the case of hydrogen adsorption on a graphitic surface. All calculations were performed with the software GPAW in a non-self consistent way based on underlying selfconsistent GGA (revPBE) calculations.The calculations performed in this thesis indicate that it is important to use a spin-polarised description of the physics to get accurate results for hydrogen adsorption on a graphitic surface.

Nyckelord: Interstellar gas, hydrogen formation, physisorption, van der Waals binding, density functional theory



Publikationen registrerades 2012-01-16. Den ändrades senast 2014-09-02

CPL ID: 152983

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