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

Malone, Walter; Matos, Jeronimo; Kara, Abdelkader

doi:10.1016/j.susc.2017.11.013

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

Journal Article · Tue Nov 21 23:00:00 EST 2017 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2017.11.013· OSTI ID:1479004

Malone, Walter ^[1]; Matos, Jeronimo ^[1]; Kara, Abdelkader ^[1]

Univ. of Central Florida, Orlando, FL (United States)

Here, 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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0007045; SC0007045

OSTI ID:: 1479004

Alternate ID(s):: OSTI ID: 1549117

Journal Information:: Surface Science, Journal Name: Surface Science Journal Issue: C Vol. 669; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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

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