Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI
Henning Windeck, Fabian Berger, Joachim Sauer
Abstract
Accurate predictions of the heat of water adsorption and the protonation state requires passing from density functional theory (PBE+D) to wavefunction methods (MP2).
Topics & Concepts
ZeoliteProtonationAdsorptionBrønsted–Lowry acid–base theoryDensity functional theoryWave functionChemistryComputational chemistryThermodynamicsPhysical chemistryChemical physicsPhysicsCatalysisOrganic chemistryQuantum mechanicsIonZeolite Catalysis and SynthesisAdvanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular Interactions