The dispersion mechanisms of ionic surfactant sodium dodecyl sulfate (SDS), nonionic surfactant polyethylene glycol (PEG), and inorganic dispersant sodium hexametaphosphate (SHMP) on CeO2 particles were investigated. Density functional theory (DFT) calculations and molecular dynamics (MD) simulations were employed to analyze the properties of surfactant molecules and their interaction mechanisms with CeO2 surface. The results of these calculations and simulations were verified through experiments. The experimental results showed that the dispersion of CeO2 particles initially decreased at 0.02 wt % SDS concentration, subsequently improved, and reached its optimum at 0.2 wt%. The dispersion effect enhanced with increasing PEG concentration, peaking at 0.05 wt%, but deteriorated with further increases. Adding a small amount of SHMP significantly improved dispersion, with the best results at 0.2 wt % SHMP concentration. The dispersion mechanisms of the three surfactants for CeO2 particles are as follows: SDS molecules can be adsorbed vertically on the CeO2 surface and not only increase the absolute value of the zeta potential of CeO2 particles, but also play a role in steric hindrance. PEG molecules, which do not ionize in water, can be adsorbed on the CeO2 surface to improve the dispersion of CeO2 particles through a steric hindrance effect. The SHMP molecule tends to hydrolyze into [HPO4]2- ions and can be adsorbed on the CeO2 surface stably, significantly increasing the absolute value of the zeta potential of CeO2 particles. The findings of this study contribute to a better understanding of the dispersion mechanisms of CeO2 particles by different surfactants.
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