CPL - Chalmers Publication Library
| Utbildning | Forskning | Styrkeområden | Om Chalmers | In English In English Ej inloggad.

Adsorption of Methanol on Aluminum Oxide: A Density Functional Study

Øyvind Borck (Extern ; Institutionen för teknisk fysik, Material- och ytteori) ; Elsebeth Schröder (Institutionen för teknisk fysik, Material- och ytteori)
ATB-Metallurgie (0365-7302). Vol. 43 (2003), p. 342.
[Konferensbidrag, refereegranskat]

Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding of methanol at the alpha-Al2O3(0001) surface using first-principles density functional theory. We calculate the molecular adsorption energy of methanol to be E^g_ads=1.03 eV/molecule. Taking the methanol-methanol interaction into account, we obtain the adsorption energy E_ads=1.01 eV/molecule. Our calculations indicate that methanol adsorbs chemically by donating electron charge from the methanol oxygen to the surface aluminum. We find that the surface atomic structure changes upon adsorption, most notably the spacing between the outermost Al and O layers changes from 0.11 Angstrom to 0.33 Angstrom.

Also available on arXiv.org, arXiv:cond-mat/0307039v1 [cond-mat.mtrl-sci]

Denna post skapades 2010-01-18. Senast ändrad 2015-12-17.
CPL Pubid: 108517


Institutioner (Chalmers)

Institutionen för teknisk fysik, Material- och ytteori (1900-2015)


Den kondenserade materiens fysik
Yt- och kolloidkemi
Kemisk fysik
Metallurgisk produktionsteknik
Övrig teknisk materialvetenskap
Materialfysik med ytfysik

Chalmers infrastruktur