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Title: Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

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.

Authors:
 [1];  [1];  [1]
  1. Univ. of Central Florida, Orlando, FL (United States). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1479004
DOE Contract Number:  
FG02-11ER16243; SC0007045
Resource Type:
Journal Article
Journal Name:
Surface Science
Additional Journal Information:
Journal Volume: 669; Journal Issue: C; Journal ID: ISSN 0039-6028
Country of Publication:
United States
Language:
English

Citation Formats

Malone, Walter, Matos, Jeronimo, and Kara, Abdelkader. Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects. United States: N. p., 2018. Web. doi:10.1016/j.susc.2017.11.013.
Malone, Walter, Matos, Jeronimo, & Kara, Abdelkader. Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects. United States. doi:10.1016/j.susc.2017.11.013.
Malone, Walter, Matos, Jeronimo, and Kara, Abdelkader. Thu . "Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects". United States. doi:10.1016/j.susc.2017.11.013.
@article{osti_1479004,
title = {Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects},
author = {Malone, Walter and Matos, Jeronimo and Kara, Abdelkader},
abstractNote = {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.},
doi = {10.1016/j.susc.2017.11.013},
journal = {Surface Science},
issn = {0039-6028},
number = C,
volume = 669,
place = {United States},
year = {2018},
month = {3}
}