Abstract
The redox property of CeO2 can be greatly enhanced by incorporating zirconium ions into the lattice to form a solid solution. However, the solid solution tends to separate into CeO2 and ZrO2 individual phases. Adding a third metal (M) into the system is likely to retard this behavior if M and Zr attract each other and form atomic pairs to make the diffusion process harder. In the present work we have carried out density-functional calculations for various metals (Al, Cr, Mn, Co, Mo, Tc, Ru, Rh, Pd, Cd, Gd and Th) to investigate the interactions between M and Zr. Our calculated results have shown that some dopants (M = Cr, Al, Mn, Co, Pd, Tc, Rh and Cd) can help to stabilize the zirconia-ceria solid solution and meanwhile improve the OSC property, while Th, Gd and Ru do not stabilize the solid solution and Th and Mo increase the formation energy of oxygen vacancy.
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