pH dependent reactivity of boehmite surfaces from first principles molecular dynamics
William V. Smith, Maxime Pouvreau, Kevin M. Rosso, Aurora E. Clark
Abstract
values of accurate (benchmarked) surface models of boehmite. Using the different surface site populations, the PZC is determined and the influence this has upon reported interfacial chemistry is described.
Topics & Concepts
BoehmitePoint of zero chargeReactivity (psychology)ChemistrySurface chargeMolecular dynamicsNanoparticleChemical physicsComputational chemistrySurface (topology)Physical chemistryMaterials scienceAdsorptionNanotechnologyOrganic chemistryGeometryMedicinePathologyAluminiumAlternative medicineMathematicsIron oxide chemistry and applicationsCopper-based nanomaterials and applicationsQuantum Dots Synthesis And Properties