A Multitechnique Study of C₂H₄ Adsorption on Fe₃O₄(001)

Author(s)

Lena Puntscher, Panukorn Sombut, Chunlei Wang, Manuel Ulreich, Jiri Pavelec, Ali Rafsanjani-Abbasi, Matthias Meier, Adam Lagin, Martin Setvin, Ulrike Diebold, Cesare Franchini, Michael Schmid, Gareth S. Parkinson

Abstract

The adsorption/desorption of ethene (C2H4), also commonly known as ethylene, on Fe3O4(001) was studied under ultrahigh vacuum conditions using temperature-programmed desorption (TPD), scanning tunneling microscopy, X-ray photoelectron spectroscopy, and density functional theory (DFT)-based computations. To interpret the TPD data, we have employed a new analysis method based on equilibrium thermodynamics. C2H4 adsorbs intact at all coverages and interacts most strongly with surface defects such as antiphase domain boundaries and Fe adatoms. On the regular surface, C2H4 binds atop surface Fe sites up to a coverage of 2 molecules per (√2 × √2)R45° unit cell, with every second Fe occupied. A desorption energy of 0.36 eV is determined by analysis of the TPD spectra at this coverage, which is approximately 0.1-0.2 eV lower than the value calculated by DFT + U with van der Waals corrections. Additional molecules are accommodated in between the Fe rows. These are stabilized by attractive interactions with the molecules adsorbed at Fe sites. The total capacity of the surface for C2H4 adsorption is found to be close to 4 molecules per (√2 × √2)R45° unit cell.

Organisation(s)

Computational Materials Physics

External organisation(s)

Technische Universität Wien, Charles University Prague, University of Bologna

Journal

Journal of Physical Chemistry C

Volume

127

Pages

18378-18388

No. of pages

11

ISSN

1932-7447

DOI

https://doi.org/10.1021/acs.jpcc.3c03684

Publication date

09-2023

Peer reviewed

Yes

Austrian Fields of Science 2012

103020 Surface physics, 104017 Physical chemistry

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials, General Energy, Physical and Theoretical Chemistry, Surfaces, Coatings and Films

Portal url

https://ucrisportal.univie.ac.at/en/publications/54b2ab67-12e5-4a99-a494-a479677e650b