van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility
Journal article, 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.

Author

A.K. Kelkkanen

Bengt Lundqvist

Chalmers, Applied Physics, Materials and Surface Theory

J.K. Nørskov

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 83 11

Driving Forces

Sustainable development

Innovation and entrepreneurship

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Energy

Materials Science

Roots

Basic sciences

Subject Categories

Condensed Matter Physics

DOI

10.1103/PhysRevB.83.113401

More information

Created

10/6/2017