Abstract
To investigate the effect of hydration behavior on fluorapatite structure, single H2O molecule as well as three layers cluster adsorptions on the fluorapatite (001) surface were performed by means of density functional theory. Results show that single H2O molecule can form stable chemisorption structures with fluorapatite (001) surface in the form of single-site, two-site and three-site adsorption, and the corresponding adsorption energies are 64.817kJ/mol, 98.712 kJ/mol and 139.620 kJ/mol, respectively. Ca2+ can bind with the O of the H2O molecule in the form of ionic interaction, which are mainly contributed by O2p and Ca 3d states, and the interacting length is close to the Ca—O bond in the bulk fluorapatite. Adsorption configuration of three layers of water molecules on fluorapatite (001) surface shows serious hydration reconstruction at the interface, these atoms in the surface layer are highly distorted and the Ca and the PO4 groups are shifted in opposite directions in the z-axis direction.
Highlights
Apatites have attracted more and more attention due to their complex structures and unique properties
The results provide an important insight into the structure of and enable investigation of flotation reagent interactions on the fluorapatite surface, which may aid current experimental efforts to understand the flotation process further
Calculations for the fluorapatite (001) surface and single H2O molecule adsorptions were performed within Cambridge Serial Total Energy Package (CASTEP) (Clark et al, 2005)
Summary
Apatites have attracted more and more attention due to their complex structures and unique properties. With the continuous progress of computer technology, the density functional theory method (DFT), which can be used to describe collector-mineral adsorption at the molecular level in 3D space, has triggered intense research and is providing valuable primary information on various interface systems (Mkhonto and de Leeuw, 2002; Rulis et al, 2004, 2007; Haverty et al, 2005; Chappell et al, 2008; Menéndez-Proupin et al, 2011). Mkhonto and de Leeuw (2002) studied the effect of water on the surface structure and morphology of fluorapatite and found that the hydration of the surfaces occurs by physisorption and shows Langmuir behavior. Mkhonto and de Leeuw (2002) studied the interaction of (001) carbonated hydroxylapatite surfaces with water. The results provide an important insight into the structure of and enable investigation of flotation reagent interactions on the fluorapatite surface, which may aid current experimental efforts to understand the flotation process further
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