A Born Oppenheimer molecular dynamic (BOMD) approach was chosen to study the interaction of water molecules with Cu-FAU models. We have compared the reactivity of CuI and CuII with the zeolite and compared the results to those calculated for Na. This study shows a decrease of the coordination with time for CuI whereas there is not a significant change for CuII. BOMD shows also that, in the presence of water, Na+ may lead to easier cation exchange than for transition metal cations.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry