van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility
Artikel i vetenskaplig tidskrift, 2011

The ubiquitous van der Waals (vdW) force, particularly discernible in weak adsorption, is studied on noble and transition metals. In calculations with the vdW density functional (DF) [ M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)], the atomic structure near the adsorption site is systematically varied, including dense fcc(111) surface, adatom, pyramid, and step defects. In weak adsorption the vdW force (i) is shown necessary to account for, (ii) is sizable, (iii) has a strong spatial variation, relevant for adsorption on surface defects, (iv) changes reaction rules, and (v) changes adsorption trends in agreement with experimental data. Traditional physisorption theory is also given support and interpretation.

Författare

A.K. Kelkkanen

Bengt Lundqvist

Chalmers, Teknisk fysik, Material- och ytteori

J.K. Nørskov

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 83

Drivkrafter

Hållbar utveckling

Innovation och entreprenörskap

Styrkeområden

Nanovetenskap och nanoteknik

Energi

Materialvetenskap

Fundament

Grundläggande vetenskaper

Ämneskategorier

Den kondenserade materiens fysik

DOI

10.1103/PhysRevB.83.113401