Initial oxidation of Cu(100) studied by X-ray photo-electron spectroscopy and density functional theory calculations
Artikel i vetenskaplig tidskrift, 2018

Density functional theory calculations and ambient pressure X-ray photoelectron spectroscopy are used to investigate initial oxidation of Cu(100). Surface stability with respect to oxygen coverage is calculated together with O 1s core level shifts. Oxidation of Cu(100) is found to occur via the formation of a p(2  ×  2) overlayer (0.25 ML) followed by a reconstructed  r2×r2 R45° -O missing-row (MR) structure (0.50 ML). A c(4  ×  6) structure with a 0.3 ML coverage is close in stability for intermediate oxygen chemical potentials. The relative stability is found to be weakly dependent on the applied exchange-correlation functional. The calculated shifts in the O 1s binding energy are in good agreement with the measured evolution of the binding energy. The shift to higher O 1s binding energies with increasing oxygen coverage is found to correlate with the charge on neighboring copper atoms. The O 1s core-level shifts here obtained with CO2 as oxidant, are similar to previous measurements of Cu(100) oxidation with O2.

DFT

Core level shifts

Oxidation

AP-XPS

Författare

Alvaro Posada Borbon

Chalmers, Fysik, Kemisk fysik

Benjamin Hagman

Lunds universitet

Andreas Schaefer

Chalmers, Kemi och kemiteknik, Tillämpad kemi, Per-Anders Carlsson Group

Chu Zhang

Lunds universitet

Mikhail Shipilin

Lunds universitet

Stockholms universitet

Anders Hellman

Chalmers, Fysik, Kemisk fysik

Johan Gustafson

Lunds universitet

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Surface Science

0039-6028 (ISSN)

Vol. 675 64-69

Atomär design av katalysatorer

Knut och Alice Wallenbergs Stiftelse, 2016-01-07 -- 2021-06-30.

Ämneskategorier

Oorganisk kemi

Atom- och molekylfysik och optik

Teoretisk kemi

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1016/j.susc.2018.04.015

Mer information

Senast uppdaterat

2018-11-01