In situ study of nanoporous materials by X-ray absorption and vibrational spectroscopies

From 01.10.2020 till 01.10.2022
Grant holder: Alexander Soldatov
Responsible: Alina Skorynina

Online monitoring of the atomic structure of materials directly during the synthesis is an important problem for rational design of new materials with desired properties. The project is aimed to obtain structural information and determine the key steps in the formation of a crystalline structure during the synthesis of two classes of porous crystalline materials, zeolites and metal-organic coordination polymers (MOCPs), by in situ X-ray absorption spectroscopy and vibrational spectroscopy. We will obtain the intermediate structures of Zr-clusters during formation of UiO-66 MOCPs and determine the relationships between atomic structure and synthesis parametrs, such as type of solvent, concentration of reagents and temperature. Based on ab initio calculations we will obtain the correlations between the dealumination degree in zeolite Y with its vibrational spectra, which can lead to a new method for non-destructive in situ characterization. Big data analysis based on experimental and theoretical results will be carried out using machine learning algorithms to determine complex the structure-property relationships, which can be further used to improve laboratory systems towards automatic feedback-driven synthesis.