Adsorption of Mg2+ and K+ on the kaolinite (0 0 1) surface in aqueous system: A combined DFT and AIMD study with an experimental verification
Zhijun Zhang, Qi Zhou, Ziting Yuan, Liang Zhao, Jianda Dong
Topics & Concepts
AdsorptionDensity functional theoryAqueous solutionKaoliniteMulliken population analysisDenticityChemistryIonic bondingIonPhysical chemistryAb initioBinding energyInorganic chemistryCrystallographyComputational chemistryMineralogyCrystal structureOrganic chemistryPhysicsNuclear physicsClay minerals and soil interactionsIron oxide chemistry and applicationsAdsorption and biosorption for pollutant removal