Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon
Journal article, 2008

The density-functional theory is used to investigate the adsorption of Au atoms, Au clusters, and NO2 molecules on transition-metal-supported oxides. As compared to unsupported oxides, the adsorbates on supported oxide films are charged and experience a higher adsorption energy. The origin of the effect is explored by considering two different oxides (MgO and Al2O3) and a range of supporting metals. Moreover, the limits of the enhancement are probed by explicit calculations for thick MgO films and low coverage. The long-range character of the phenomenon is attributed to electrostatic polarization. The absolute strength depends on several contributions and their relative importance changes with system composition.

ADSORPTION

NO2

DENSITY

FILMS

MGO(100)

MO

INTERFACES

MGO

SURFACE

Author

P. Frondelius

University of Jyväskylä

Anders Hellman

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

K. Honkala

University of Jyväskylä

H. Hakkinen

University of Jyväskylä

Henrik Grönbeck

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 78 8 7- 085426

Areas of Advance

Nanoscience and Nanotechnology

Transport

Energy

Materials Science

Subject Categories

Other Engineering and Technologies

DOI

10.1103/PhysRevB.78.085426

More information

Created

10/7/2017