The dephosphorylation of neutral model phosphate monoesters on CeO₂(111), including para-nitrophenyl phosphate and methyl phosphate, has been studied theoretically using self-consistent, periodic density functional theory calculations at the GGA+U-PW91 level. These phosphate monoesters interact strongly with CeO₂(111) by forming a bond between the P atom and a surface lattice O atom. A surface-assisted hydrolysis mechanism is proposed for the catalytic dephosphorylation of the phosphate monoesters on CeO₂(111), which involves P-O ester bond scission followed by phosphate hydration and product desorption. The energies of the transition states for the P-O ester bond scission are found to follow a linear scaling relation with respect to the energies of the dissociated fragments reasonably well. A nearly spontaneous transfer of one of the H atoms on the phosphate group to the alkoxide group produces the corresponding alcohol. The hydration of the remaining HPO₃ group has a maximum activation energy of ca. 1.1 eV in vacuo. Thus although the nature of the alkoxide group affects the activation of the P-O ester bond, it should not affect the overall catalytic activity of CeO₂(111) for dephosphorylation because the hydration of the phosphate group is rate-limiting.

理论上已使用自洽，周期性密度泛函理论在GGA + U-PW91水平上对中性模型磷酸单酯在CeO ₂（111）上的去磷酸化进行了研究，包括对硝基苯基磷酸酯和甲基磷酸酯。这些磷酸单酯通过在P原子和表面晶格O原子之间形成键而与CeO ₂（111）强烈相互作用。提出了一种表面辅助水解机理，用于CeO ₂上磷酸单酯的催化脱磷酸作用。（111），其中涉及PO酯键断裂，然后进行磷酸盐水合和产物解吸。发现PO酯键断裂的过渡态的能量相对于离解的片段的能量合理地遵循线性比例关系。磷酸基团上的H原子之一几乎自发地转移到醇盐基团上产生相应的醇。剩余的HPO ₃基团的水合作用的最大活化能约为。真空下1.1 eV。因此，尽管醇氧基的性质影响PO酯键的活化，但是它不应影响CeO ₂（111）的去磷酸化的总体催化活性，因为磷酸基团的水合是限速的。