Abstract
To study the effect of Ti and Zr doping on the reducibility of CeO2(111) substrate and the adsorption of H2PO2 on KDP surface, the O vacancy formation energy of Ti/Zr-doped CeO2(111) surface was calculated using DFT+U method. The adsorption energy, bonding structure and local electronic structure of H2PO2 on Ti/Zr-doped CeO1.963(111) surface was analyzed. The results showed that the O vacancy formation energy of Ti/Zr-doped CeO2(111) surface was reduced and the surface magnetic moment was enhanced. P-O and O-O covalent bonds were formed at the adsorption interface between H2PO2 and the substrates. The adsorption energies of H2PO2 on the reduced substrates were Ce0.899Ti0.111O1.963(111) > CeO1.963(111) > Ce0.899Zr0.111O1.963(111). The adsorption energies of H2PO2 on the substrates containing subsurface O vacancy were greater than those on the substrates containing surface O vacancy. The most stable adsorption site of H2PO2 on the Ce0.899Ti0.111O1.963(111)-sub surface was Oh site, P was bonded with two surface O, and the adsorption energy (7.612 eV) was the maximum, therefore, the Ce0.899Ti0.111O1.963(111)-sub surface was the more suitable for polishing H2PO2 on KDP surface. These results may lead to a better understanding and improving for the Ti/Zr-doped CeO2 polishing powder.
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