In this paper, Salicylhydroxamic Acid (SA) has been investigated as a new collector for niobite by mineral flotation tests, zeta potential determination, and the Density Functional Theory (DFT) calculation. The results of flotation tests and zeta potential determination validated that SA showed the optimal flotation effect for single niobium atoms in the condition that the preferable pH for flotation of SA for niobite was equal to 9 and the preferable background solution is calcium ions solution. Simultaneously, SA for artificial mixed mineral also had a very good separation effect. In addition, the DFT computation results indicated that the dianion of SA exhibited stronger chemical reactivity than their anions and neutral molecules. In alkaline aqueous solutions, the two oxygen atoms in the dianions of SA charged more negative charges than the other atoms, and hence became their reactive center. The dianion of SA exhibited higher atomic charge value, HOMO (Highest Occupied Molecular Orbital) energy, and bigger dipole moment, and thus, it had stronger collecting ability for niobite, which achieved excellent agreement with the flotation test.
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