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

“…Generally, the surface chemistry of a film affects its surface energy. Previous work showed that FeCO 3 possessed a higher surface energy than FeS [52,53]. This is aligned with the time-dependent behaviour of adhesion force observed in Figure 9.…”

Selectivity of Benzyl Hydroxamic Acid in the Flotation of Ilmenite

“…The properties of molecular, interaction energies, and Mulliken population analysis give a vivid characterization to the sorption mechanism and provide deep insight into the separation process from the aspects of physical and chemical (Rath et al, 2014). In our previous study, the mechanism of depression of hematite and the adsorption mechanism of oleate on siderite were investigated using DFT (Pradip et al, 2002;Li et al, 2018Li et al, , 2019Zhang et al, 2019Zhang et al, , 2020.…”