Titanium dioxide (TiO₂) is widely used as a catalyst due to its high redox activity. To explore the metal oxide-TiO₂ supported interactions and their effects, the electronic structure, adsorption energies and physical properties of different metal oxides (FeO, CuO and MnO) adsorbed anatase TiO₂ (101) surface have been studied by means of density functional theory (DFT) calculations, compared with that on pure TiO₂ surface. On the basis of the study, three different kinds of adsorption ratio among the metal oxides mentioned above (single metal oxide adsorption model, different metal oxide adsorption models with 2:2 ratio and 1:3 ratio), as a whole, 12 models were investigated to study the influence of different proportion of metal oxide adsorbed in the TiO₂ carrier in order to find the best metal oxide adsorption ratio. The calculated results show that the different adsorption ratios of metal oxides have influences on the reactivity of catalysts. A small amount of CuO will increase the reactivity of the catalyst, but the overall catalytic effect of the catalyst containing CuO is not comparable to those only containing FeO or MnO. In terms of the structural stability of catalysts, the catalysts containing FeO are more stable than those only containing CuO and MnO, and the more FeO adsorption ratio, the more stable the catalyst structure will be. The results of binding energy and bandgap show that the structure of the 1:3 adsorption model is more stable than the other two models, and the mixed adsorption leads to the reduction of bandgap. The order of influence is 1:3 ratio adsorption model >2:2 ratio adsorption model > single metal oxide adsorption model.

二氧化钛（TiO ₂）由于其高的氧化还原活性而被广泛用作催化剂。为了探索金属氧化物-TiO ₂负载的相互作用及其作用，通过密度泛函研究了不同金属氧化物（FeO，CuO和MnO）吸附的锐钛矿型TiO ₂（101）表面的电子结构，吸附能和物理性质。理论（DFT）计算，与纯TiO _2相比表面。在研究的基础上，上述金属氧化物中三种不同的吸附率（单一金属氧化物吸附模型，不同的金属氧化物吸附模型，比例为2：2和1：3）总体上为12种研究以研究不同比例的金属氧化物吸附在TiO _{2中的影响}为了找到最佳的金属氧化物吸附率的载体。计算结果表明，不同的金属氧化物吸附比对催化剂的反应性有影响。少量的CuO会增加催化剂的反应性，但是含CuO的催化剂的总体催化效果无法与仅含FeO或MnO的催化剂相比。就催化剂的结构稳定性而言，含FeO的催化剂比仅含CuO和MnO的催化剂更稳定，并且FeO的吸附比越大，催化剂的结构将越稳定。结合能和带隙的结果表明，1：3吸附模型的结构比其他两个模型更稳定，混合吸附导致带隙的减小。影响的顺序是1：3比率吸附模型> 2：