Periodic DFT calculations are performed to unravel the effect of the incorporation of Fe and Mn into the tungstated zirconia catalyst, (WO₃)_x/ZrO₂ (x=1,3), in their electronic, geometric, and catalytic properties. Our results suggest that both Mn and Fe have a proclivity to occupy the same positions and thus both metals will compete for the same adsorption sites. The addition of Fe or Mn slightly destabilizes the WO₃ monomer while stabilizes the (WO₃)₃ trimer. Hence, medium size clusters, which are the most catalytically active species, will be more sinter resistant in the presence of the promoters, leading to catalysts with longer lifetimes. The computed deprotonation energies evidence that the overall Brønstead acidity is increased upon the addition of the dopant atoms. It is proposed that the metals lead to a reduction of WZ and induce a local spin density imbalance.The function as redox initiators of these metals is confirmed.

_{定期进行 DFT 计算以揭示在钨酸盐氧化锆催化剂 (WO 3} ) _x /ZrO ₂ (x=1,3)中掺入 Fe 和 Mn在其电子、几何和催化性能方面的影响。我们的结果表明，Mn 和 Fe 都倾向于占据相同的位置，因此两种金属将竞争相同的吸附位点。Fe或Mn的添加使WO ₃单体稍微不稳定，同时稳定(WO ₃ ) ₃三聚体。因此，作为最具催化活性的物质，中等大小的簇在助催化剂的存在下将更耐烧结，从而使催化剂具有更长的寿命。计算出的去质子化能量证明，在添加掺杂剂原子后，整体布朗斯特德酸度增加。提出这些金属导致WZ降低并引起局部自旋密度不平衡。证实了这些金属作为氧化还原引发剂的功能。