Adsorption Of Thiophene On Transition Metal Surfaces With The Inclusion Of Van Der Waals Effects

Keywords

Density functional theory; Molecular adsorption; Thiophene; Transition metal surfaces; van der Waals interaction

Abstract

We use density functional theory with the inclusion of the van der Waals interaction to study the adsorption of thiophene, C4H4S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five van der Waals (vdW) inclusive functionals we employ are optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2. For comparison we also run calculations with the GGA- Perdew Burke and Ernzerhof (PBE) functional. We examine several adsorption sites with the plane of the molecule parallel or perpendicular to the surface. The most stable configuration on all metals was the site where the center of the thiophene lies over a 4-fold hollow site with the sulfur atom lying close to a top site. Furthermore, we examine several electronic and geometric properties of the adsorbate including charge transfer, modification of the d-band, adsorption energy, tilt angle, and adsorption height. For the coinage metals PBE gives the lowest adsorption energy. For reactive transition metal substrates, revPBE-vdW and rPW86-vdW2 give lower adsorption energies than PBE.

Publication Date

3-1-2018

Publication Title

Surface Science

Volume

669

Number of Pages

121-129

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1016/j.susc.2017.11.013

Socpus ID

85036476383 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/85036476383

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