Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon
Artikel i vetenskaplig tidskrift, 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

Författare

P. Frondelius

Jyväskylän Yliopisto

Anders Hellman

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

K. Honkala

Jyväskylän Yliopisto

H. Hakkinen

Jyväskylän Yliopisto

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 78 8 7- 085426

Styrkeområden

Nanovetenskap och nanoteknik

Transport

Energi

Materialvetenskap

Ämneskategorier

Annan teknik

DOI

10.1103/PhysRevB.78.085426