The adsorption mechanism of Al(III) and Fe(III) ions on bastnaesite surfaces was investigated by a combination of DFT calculation, XPS analysis, adsorption isotherm study and adsorption kinetic investigations. DFT calculation results indicated that ≡CeOH0 and ≡CO3H0 are primary functional groups on bastnaesite surfaces. XPS analysis reveals that Al(III) and Fe(III) ions adsorbed onto the bastnaesite surfaces through the interaction between aluminium/iron hydroxide species and oxygen atoms of surface ≡CeOH0 groups. No interaction between aluminium/iron hydroxide species and ≡CO3H0 groups was detected. Adsorption isotherm studies demonstrated that the adsorption data of Al(III) and Fe(III) ions is fitted relatively well by Freundlich equations, the adsorption kinetic characteristics fitted to pseudo-second order model. Freundlich constants suggested favorable process for Al(III) and Fe(III) ions adsorption, and each adsorbed metal hydroxide specie complex with at least two oxygen atoms of surface ≡CeOH0 groups.
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