Density Functional Theory and Atomic Force Microscopy Study of Oleate Functioned on Siderite Surface

Abstract

Abstract:Efficiently discovering the interaction of the collector oleate and siderite is of great significance for understanding the inherent function of siderite weakening hematite reverse flotation. For this purpose, investigation of the adsorption behavior of oleate on siderite surface was performed by density functional theory (DFT) calculations associating with atomic force microscopy (AFM) imaging. The siderite crystal geometry was computationally optimized via convergence tests. Calculated results of the interaction energy and the Mulliken population verified that the collector oleate adsorbed on siderite surface and the covalent bond was established as a result of electrons transferring from O1 atoms (in oleate molecule) to Fe1 atoms (in siderite lattice). Therefore, valence-electrons' configurations of Fe1 and O1 changed into 3d 6.51 4s 0.37 and 2s 1.83 2p 4.73 from 3d 6.21 4s 0.31 and 2s 1.83 p 4.88 correspondingly. Siderite surfaces with or without oleate functioned were examined with the aid of AFM imaging in PeakForce Tapping mode, and the functioned siderite surface was found to be covered by vesicular membrane matters with the average roughness of 16.4 t nm assuring the oleate adsorption. These results contributed to comprehending the interaction of oleate and siderite.

Topographical profiles and mechanical property of corrosion product films on a pipeline steel in Desulfovibrio vulgaris-containing thin electrolyte layer characterised by atomic force microscopy

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Surface Wettability Analysis from Adsorption Energy and Surface Electrical Charge

“…With the great advantage of DFT calculation based on the intrinsic electronic configurations of atoms, systematic DFT studies have been effectively employed in many fields, such as in the flotation process for revealing interactions between flotation reagents and mineral surfaces [9,10]. Inherent properties, such as adsorption energy, charge transfer, and bond strength are intuitively acquired through the computational data and images [11,12]. Lu et al [5] presented an approach for surface wettability prediction for various polar liquid molecules and solid surface ions based on the interaction energy of the liquid-solid surface.…”

Selectivity of Benzyl Hydroxamic Acid in the Flotation of Ilmenite

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