Both density functional theory calculations and numerous experimental studies demonstrate a variety of unique features in metal supported oxide films and transition metal doped simple oxides, which are markedly different from their unmodified counterparts. This review highlights, from the computational perspective, recent literature on the properties of the above mentioned surfaces and how they adsorb and activate different species, support metal aggregates, and even catalyse reactions. The adsorption of Au atoms and clusters on metal-supported MgO films are reviewed together with the cluster׳s theoretically predicted ability to activate and dissociate O₂ at the Au–MgO(100)/Ag(100) interface, as well as the impact of an interface vacancy to the binding of an Au atom. In contrast to a bulk MgO surface, an Au atom binds strongly on a metal-supported ultra-thin MgO film and becomes negatively charged. Similarly, Au clusters bind strongly on a supported MgO(100) film and are negatively charged favouring 2D planar structures. The adsorption of other metal atoms is briefly considered and compared to that of Au. Existing computational literature of adsorption and reactivity of simple molecules including O₂, CO, NO₂, and H₂O on mainly metal-supported MgO(100) films is discussed. Chemical reactions such as CO oxidation and O₂ dissociation are discussed on the bare thin MgO film and on selected Au clusters supported on MgO(100)/metal surfaces. The Au atoms at the perimeter of the cluster are responsible for catalytic activity and calculations predict that they facilitate dissociative adsorption of oxygen even at ambient conditions. The interaction of H₂O with a flat and stepped Ag-supported MgO film is summarized and compared to bulk MgO. The computational results highlight spontaneous dissociation on MgO steps. Furthermore, the impact of water coverage on adsorption and dissociation is addressed. The modifications, such as oxygen vacancies and dopants, at the oxide–metal interface and their effect on the adsorption characteristics of water and Au are summarized. Finally, more limited computational literature on transition metal (TM) doped CaO(100) and MgO(100) surfaces is presented. Again, Au is used as a probe species. Similar to metal-supported MgO films, Au binds more strongly than on undoped CaO(100) and becomes negatively charged. The discussion focuses on rationalization of Au adsorption with the help of Born–Haber cycle, which reveals that the so-called redox energy including the electron transfer from the dopant to the Au atom together with the simultaneous structural relaxation of lattice atoms is responsible for enhanced binding. In addition, adsorption energy dependence on the position and type of the dopant is summarized.

密度泛函理论计算和大量实验研究均表明，金属负载的氧化物膜和过渡金属掺杂的简单氧化物具有多种独特的特征，这与未修饰的氧化物明显不同。从计算的角度来看，这篇综述着重介绍了上述表面的性质以及它们如何吸附和活化不同的物种，支持金属聚集体，甚至催化反应的最新文献。综述了金属负载的MgO薄膜上金原子和团簇的吸附以及团簇在理论上预测的激活和解离O _{2的能力。}在Au–MgO（100）/ Ag（100）界面上，以及界面空位对Au原子键合的影响。与块状MgO表面相反，Au原子在金属负载的超薄MgO膜上牢固结合并带负电。同样，Au团簇牢固地结合在支撑的MgO（100）薄膜上，并带有负电荷，有利于2D平面结构。简要考虑了其他金属原子的吸附，并将其与Au的吸附进行比较。讨论了现有计算文献对主要由金属负载的MgO（100）膜上包括O ₂，CO，NO ₂和H ₂ O的简单分子的吸附和反应性的研究。化学反应，例如CO氧化和O ₂在裸露的MgO薄膜上和在MgO（100）/金属表面上支撑的选定Au团簇上讨论了解离。团簇周边的Au原子负责催化活性，计算表明，即使在环境条件下，Au原子也能促进氧的解离吸附。H ₂的相互作用总结了具有平坦且阶梯状的Ag负载MgO膜的O，并将其与块状MgO进行了比较。计算结果突出了MgO步骤的自发离解。此外，解决了水覆盖对吸附和解离的影响。总结了在氧化物-金属界面处的氧空位和掺杂物等修饰及其对水和金的吸附特性的影响。最后，介绍了有关过渡金属（TM）掺杂的CaO（100）和MgO（100）表面的更有限的计算文献。再次，Au用作探针物质。类似于金属支撑的MgO薄膜，Au的结合比未掺杂的CaO（100）上的结合更牢固，并带负电。讨论的重点是借助Born–Haber循环合理化Au吸附，这揭示了所谓的氧化还原能量，包括从掺杂剂到Au原子的电子转移以及晶格原子的同时结构弛豫，是增强键合的原因。另外，总结了吸附能量取决于掺杂剂的位置和类型。