DFT insight into the adsorption behavior of H2PO2 on the reduced Ce0.899M0.111O1.785(111) (M = Ti, Zr) surface
DFT insight into the adsorption behavior of H2PO2 on the reduced Ce0.899M0.111O1.785(111) (M = Ti, Zr) surface
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DOI：
10.1016/j.mtcomm.2022.103940
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Yuan Ren
中科院分区：
文献类型：
--
作者：
Huiling Jia;Ru Jia;Qi Shao;Jinxiu Wu;Xin Tan;Yuan Ren
To study the effect of Ti and Zr doping on the reducibility of CeO 2 (111) substrate and the adsorption of H 2 PO 2 on KDP surface, the O vacancy formation energy of Ti/Zr-doped CeO 2 (111) surface was calculated using DFT+ U method. The adsorption energy, bonding structure and local electronic structure of H 2 PO 2 on Ti/Zr-doped CeO 1.963 (111) surface was analyzed. The results showed that the O vacancy formation energy of Ti/Zr-doped CeO 2 (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 H 2 PO 2 and the substrates. The adsorption energies of H 2 PO 2 on the reduced substrates were Ce 0.899 Ti 0.111 O 1.963 (111) > CeO 1.963 (111) > Ce 0.899 Zr 0.111 O 1.963 (111). The adsorption energies of H 2 PO 2 on the substrates containing subsurface O vacancy were greater than those on the substrates containing surface O vacancy. The most stable adsorption site of H 2 PO 2 on the Ce 0.899 Ti 0.111 O 1.963 (111)-sub surface was O h site, P was bonded with two surface O, and the adsorption energy (7.612 eV) was the maximum, therefore, the Ce 0.899 Ti 0.111 O 1.963 (111)-sub surface was the more suitable for polishing H 2 PO 2 on KDP surface. These results may lead to a better understanding and improving for the Ti/Zr-doped CeO 2 polishing powder.
