Surface interactions between molecules and amorphous mesoporous magnesium carbonate
Title: Surface interactions between molecules and amorphous mesoporous magnesium carbonate
SNIC Project: SNIC 2020/13-43
Project Type: SNIC Small Compute
Principal Investigator: Cecilia Århammar <cecilia.arhammar@disruptivematerials.com>
Affiliation: Uppsala universitet
Duration: 2020-05-16 – 2021-06-01
Classification: 21001
Keywords:

Abstract

In this small SNIC project we aim to (1) Finalize calculations on Magnesite (crystalline MgCO3) and melted Magnesite (used as model for amorphous mesoporous magnesium carbonate(MMC). )2) investigating surface interactions between molecules and surfaces of amorphous mesoporous magnesium carbonate(MMC). We are currently compiling these results into a first publication on the theoretical structure of Upsalite as well as into at least one combined study including measured and calculated Resonant Inelastic X-ray Scattering (RIXS) spectra of Magnesite and MgO and Density Of States of both solids in order to dissolve the orbital interaction probed by the XAS, XES and RIXS measurements. In addition we are studying the interaction between molecules and amorphous mesoporous magnesium carbonate(MMC) surface.