Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility

Kari André Kelkkanen, Bengt Lundqvist, Jens Kehlet Nørskov

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Abstract

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.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume83
Issue number11
Pages (from-to)-
ISSN0163-1829
DOIs
Publication statusPublished - 2011

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