Trends in adsorbate induced core level shifts
Journal article, 2015

Photoelectron core level spectroscopy is commonly used to monitor atomic and molecular adsorption on metal surfaces. As changes in the electron binding energies are convoluted measures with different origins, calculations are often used to facilitate the decoding of experimental signatures. The interpretation could in this sense benefit from knowledge on trends in surface core level shifts for different metals and adsorbates. Here, density functional theory calculations have been used to systematically evaluate core level shifts for (111) and (100) surfaces of 3d, 4d, and 5d transition metals upon CO, H, O and S adsorption. The results reveal trends and several non-intuitive cases. Moreover, the difficulties correlating core level shifts with charging arid d-band shifts are underlined. (C) 2015 Elsevier B.V. All rights reserved.

Chemistry

Physics

spectroscopy

transition

Adsorption

basis-set

augmented-wave method

Transition metals

metal-surfaces

DFT

binding-energy shifts

atoms

initio molecular-dynamics

photoemission

XPS

spectra

SCLS

Author

Viktor Nilsson

Chalmers, Applied Physics, Condensed Matter Physics

Maxime van den Bossche

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Anders Hellman

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Henrik Grönbeck

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Surface Science

0039-6028 (ISSN)

Vol. 640 59-64

Areas of Advance

Nanoscience and Nanotechnology

Materials Science

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

Subject Categories

Condensed Matter Physics

DOI

10.1016/j.susc.2015.03.019

More information

Created

10/8/2017