Adsorption of water and formic acid molecules on the (104) surface of calcite: a theoretical study by DFT-D3
Mengli Zhao, Simei Li, Mengli Wang, Xuemao Guan, Ruiqi Zhao
Abstract
The adsorption preferences of water and formic acid on different surfaces of calcite were systematically studied with density functional theory simulations.
Topics & Concepts
ChemistryCalciteFormic acidAdsorptionMoleculeDensity functional theoryInorganic chemistryComputational chemistryChemical engineeringChromatographyOrganic chemistryMineralogyEngineeringCalcium Carbonate Crystallization and InhibitionZeolite Catalysis and SynthesisAdsorption and biosorption for pollutant removal