Molecular simulation of adsorption properties of thiol-functionalized titanium dioxide (TiO2) nanostructure for heavy metal ions removal from aqueous solution
Beibei Chen, Lin Li, Lei Liu, Jianxin Cao
Topics & Concepts
AdsorptionThiolMoleculeChemistryAqueous solutionCovalent bondDensity functional theoryTitanium dioxideInorganic chemistryMetalMolecular dynamicsPhysical chemistryComputational chemistryMaterials scienceOrganic chemistryMetallurgyElectrochemical Analysis and ApplicationsNanoparticles: synthesis and applicationsAdsorption and biosorption for pollutant removal