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

P. Frondelius ; Anders Hellman (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; K. Honkala ; H. Hakkinen ; Henrik Grönbeck (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK))
Physical Review B (1098-0121). Vol. 78 (2008), 8, p. 7.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: ADSORPTION, FILMS, MGO(100), INTERFACES, DENSITY, SURFACE, NO2, MGO, MO



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Denna post skapades 2009-10-26. Senast ändrad 2016-07-04.
CPL Pubid: 100792

 

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Institutioner (Chalmers)

Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)

Ämnesområden

Energi
Materialvetenskap
Nanovetenskap och nanoteknik
Transport
Teknisk fysik

Chalmers infrastruktur