Adsorption of water in Na-LTA zeolites: an <i>ab initio</i> molecular dynamics investigation
Joharimanitra Randrianandraina, Michaël Badawi, Bruno Cardey, M. Grivet, Jean‐Emmanuel Groetz, Christophe Ramseyer, Freddy Torrealba Anzola, Caroline Chambelland, Didier Ducret
Abstract
cations in the interaction of water with zeolite, and inversely, the role of water in the displacement of cations when it is sufficiently solvated, allowing the passage between the α and β cages. This phenomenon is possible thanks to the inhomogeneous distribution of water molecules on the cationic sites, as shown by our AIMD simulations, which allows the formation of water clusters. These results are important because they help in understanding how the coverage of cationic sites by water will affect the adsorption of other molecules inside the Na-LTA zeolite.
Topics & Concepts
AdsorptionAb initioMolecular dynamicsAtomic unitsChemistryChemical physicsComputational chemistryMaterials sciencePhysical chemistryPhysicsOrganic chemistryQuantum mechanicsAmmonia Synthesis and Nitrogen ReductionZeolite Catalysis and SynthesisMuon and positron interactions and applications