DFT study of coadsorption of fatty acid and kerosene on fluorapatite (001) surface

The adsorption of fatty acid, kerosene and acid-kerosene on fluorapatite (001) surface were investigated by density functional theory (DFT) calculations. results showed that the single acid could form stable chemisorption O acids bonding with Ca1 site. not be stably adsorbed because H did hydrogen bond PO<sub>4</sub><sup>3-</sup> (O<sub>surf</sub>). For coadsorption conformation, was contributed interaction between Ca1, O<sub>surf</sub>, but carbon chain length has a large influence coadsorption. Compared acid-decane, butyric acid-tetradecane octanoic have greater energies overlapping region DOS 2p Ca 4d, indicating there is synergistic effect tetradecane. Meanwhile, collaborative effects exist molecules acids. interpenetrating improve strength density. flotation test further confirmed collect fluorapatite, it collected acid. Besides, increase recovery fluorapatite.