Adsorption of lead ion on the hydrated rutile (110) surface: a DFT calculation study
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Kunming University of Science and Technology
Qinbo Cao   

Kunming University of Science and Technology
Publication date: 2019-05-30
Physicochem. Probl. Miner. Process. 2019;55(4):951–959
The adsorption behavior of lead species on the hydrated rutile surface was investigated with inductively coupled plasma mass spectrometry (ICP-MS) measurements and density functional theory (DFT) calculations. ICP-MS experiments suggested that lead species can be readily absorbed by the rutile powder in water at pH 6.5. From the ICP-MS results and the species distribution of Pb2+, it was concluded that Pb2+ was the major lead species adsorbing at the rutile/water interface at the pH of 6.5. DFT calculation results indicated that Pb2+ could adsorb at four different sites on the surface. At each site, water molecules or OH groups were involved in the reaction with Pb2+. The water molecules/OH groups on the rutile surface play an important role during the adsorption of Pb2+ on the hydrated rutile surface.