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• W4386404772 startingPage "158379" @default.
• W4386404772 abstract "Ferrocolumbite, a variegated oxide mineral bearing the strategic element niobium, exhibits an array of surface chemical compositions across various cleavage orientations. The complexity of Nb-bearing ores hinders the efficiency of separation processes, necessitating fundamental research to bridge the knowledge gap regarding the surface dominance and properties of the mineral. In this regard, density functional theory (DFT) simulations were performed to determine the stability of different low Miller index surfaces of ferrocolumbite. The thermodynamic Wulff construction theory was then employed to predict the morphology of a ferrocolumbite nanoparticle, taking into account the DFT-calculated surface energies and the symmetries in the ferrocolumbite crystal. Several descriptors, such as ionic atom density and bond length distribution, were partially successful in correlating with surface energies; however, no global correlation could be captured for this complex system. Our findings suggested oxygen-terminated surfaces generally exhibit greater stability than metal or mixed-metal–oxygen-terminated surfaces within a given facet. Based on the Wulff shape prediction, the {1 1 0}, {0 0 1}, {1 1 1}, and {0 2 1} facets contribute to >85% of the surface area of the ferrocolumbite particles after comminution. Therefore, a sound conclusion about the adsorption behavior of reagents on ferrocolumbite should include all of these facets. This fundamental research highlights the complex and diverse nature of the ferrocolumbite surface and paves the way for future investigations." @default.
• W4386404772 created "2023-09-04" @default.
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• W4386404772 date "2023-12-01" @default.
• W4386404772 modified "2023-10-16" @default.
• W4386404772 title "Analysis of surface stability of ferrocolumbite from combined DFT – Wulff construction simulations" @default.
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• W4386404772 doi "https://doi.org/10.1016/j.apsusc.2023.158379" @default.
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