Trends in adsorbate induced core level shifts
Artikel i vetenskaplig tidskrift, 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

Författare

Viktor Nilsson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Maxime van den Bossche

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Anders Hellman

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Surface Science

0039-6028 (ISSN)

Vol. 640 59-64

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Den kondenserade materiens fysik

DOI

10.1016/j.susc.2015.03.019

Mer information

Skapat

2017-10-08