Adsorption of NO on Fe3O4(111)
Research output: Contribution to journal › Article
Adsorption of NO on Fe3O4(111) is studied by density functional theory (DFT) calculations. NO is preferably adsorbed atop the octahedral site which has a clearly higher adsorption energy than the tetrahedral site. The difference in adsorption energy correlates with differences in adsorption geometries and N–O stretch vibrations. The results are in good agreement with temperature programmed desorption (TPD) and reflection-adsorption IR spectroscopy (RAIRS) measurements and provide an explanation of the observation of only one vibrational mode despite two distinct TPD features.
|Research areas and keywords||
Subject classification (UKÄ) – MANDATORY
|Number of pages||4|
|Journal||Chemical Physics Letters|
|Publication status||Published - 2018 Feb 1|