A Multitechnique Study of C<sub>2</sub>H<sub>4</sub> Adsorption on Fe<sub>3</sub>O<sub>4</sub>(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, Energy(all), Physical and Theoretical Chemistry, Surfaces, Coatings and Films
Portal url
https://ucris.univie.ac.at/portal/en/publications/a-multitechnique-study-of-c2h4-adsorption-on-fe3o4001(54b2ab67-12e5-4a99-a494-a479677e650b).html