Surface propensity of atmospheric iodine oxides: AIMD and LJ-XPS investigation
- 1Laboratory of Environmental Chemistry, Paul Scherrer Institut, CH-5232 Villigen, Switzerland
- 2Institute of Atmospheric and Climate Science, ETH Zürich, CH-8092 Zürich, Switzerland
- 3Laboratory for Materials Simulations, Paul Scherrer Institut, CH-5232 Villigen, Switzerland
Iodine chemistry is implicated in atmospheric chemistry and can lead to the formation of several oxides such as HOI, I2, IO, OIO, and finally I2O5 or HIO3, which may nucleate as nanoparticles relevant for cloud formation in remote environments (Saiz-Lopez et al., 2012, Finkenzeller et al., 2022). These oxides can be formed through reaction with oxidants or other halogen compounds in the gas phase or the particle phase. Most of the iodide oxidation processes have been suggested to be enhanced at interfaces, similar to those involving other halogen species, either due to the surface propensity of intermediates (Artiglia et al., 2017) or the iodine species itself (Moreno and Beaza-Romero, 2019). However, no data are available about the surface concentration of iodine species other than iodide. After two decades of research into the surface propensity of iodide and bromide, the picture emerges that their surface propensity is not as extreme as initially thought (Jungwirth and Tobias, 2002; Ghosal et al., 2005; Olivieri et al., 2018).
Liquid jet X-ray photoelectron spectroscopy (XPS) experiments have been carried out at the SIM beamline at the Swiss Light Source. Acquisition of kinetic energy dependent (thus at different probing depth) I3d, I4d core level and valence level spectra has been done for iodide, iodate and iodic acid. This allows to retrieve the surface propensity of these iodine species at the aqueous solution – air interface. HIO3, HOI and iodide surface propensity has also been investigated by Ab Initio Molecular Dynamics computation at the revPBE-D3/DZVP-SR level using CP2K software (Khüne et al., 2020).
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- Olivieri et al., J. Phys, Chem. B, 122, 2, 910 (2018).
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How to cite: Roose, A., Iezzi, L., Boucly, A., Yang, H., Krack, M., Ammann, M., and Artiglia, L.: Surface propensity of atmospheric iodine oxides: AIMD and LJ-XPS investigation, EGU General Assembly 2023, Vienna, Austria, 24–28 Apr 2023, EGU23-8213, https://doi.org/10.5194/egusphere-egu23-8213, 2023.
