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 59-64Areas 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