Issue 37, 2015

Exploring the core level shift origin of sulfur and thiolates on Pd(111) surfaces

Abstract

Thiol molecules on planar metal surfaces are widely used for building sensing and electronic devices and also as capping agents to protect and to control the size and shape of nanoparticles. In the case of Pd the thiol molecules exhibit a complex behavior because C–S bond scission is possible, resulting in a significant amount of co-adsorbed S. Therefore identification of these species on Pd is a key point for many applications, a task that is usually achieved by XPS. Here we show, from DFT calculations, that the core level shift (CLS) of the S 2p binding energy (BE) of thiol and sulfur on different thiol–Pd(111) surface models strongly depends on the adsorbed or subsurface state of sulfur atoms. Our results reflect the complexity of S 2p BE behavior and contribute to understanding and reanalyzing the experimental data of thiolated Pd surfaces.

Graphical abstract: Exploring the core level shift origin of sulfur and thiolates on Pd(111) surfaces

Article information

Article type
Paper
Submitted
16 Jul 2015
Accepted
03 Aug 2015
First published
03 Aug 2015

Phys. Chem. Chem. Phys., 2015,17, 24349-24355

Exploring the core level shift origin of sulfur and thiolates on Pd(111) surfaces

R. C. Salvarezza and P. Carro, Phys. Chem. Chem. Phys., 2015, 17, 24349 DOI: 10.1039/C5CP04180E

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