Hydration and hydrolysis in dealumination and desilication of zeolite frameworks (D04)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2014 to 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 234149247

The interaction of microporous aluminosilicate frameworks and of recently prepared two-dimensional zeolite films with water is studied with respect to de/re-alumination and de/re-silication of framework structures, which are crucial reactions in the post-synthesis processing of zeolites. To assist the assignment of IR spectra (OH bands) observed for extra-framework-Al species (Al-OH groups) and for framework defect sites (Si-OH groups), we calculate the vibrational frequencies of different species obtained in the hydrolysis studies. Comparison will be made with molecular model compounds.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1109: Understanding of Oxide/Water Systems at the Molecular Scale: Structural Evolution, Interfaces and Dissolution
• Major Instrumentation: Compute server
• Instrumentation Group: 7030 Dedizierte, dezentrale Rechenanlagen, Prozeßrechner
• Applicant Institution: Humboldt-Universität zu Berlin
• Project Head: Professor Dr. Joachim Sauer