Metal-support interactions have been explored as an effective method to improve the photocatalytic activity in heterogeneous catalysis. In this study, first-principles calculations confirmed that H₂O can be split on Ru₈ cluster decorated anatase TiO₂(101) surface (denoted as Ru₈/TiO₂(101)), whose adsorption energy (E_ads) and energy barrier (E_b) are lower than H₂O on isolated Ru₈ cluster, due to significant charge transfer from Ru₈ cluster to TiO₂(101). Compared with Ru₈/TiO₂(101), single Ru atom decorated TiO₂(101) has higher E_ads with H₂O, manifesting better catalytic property. The similar dissociation process of H₂O on isolated Ru₈ cluster and Ru₈/TiO₂(101) indicated that we can study the molecule/cluster in detail firstly, and then apply it to molecule/cluster/surface, which will save much computing resource.

已经探索了金属-载体相互作用作为提高多相催化中光催化活性的有效方法。在本研究中，第一性原理计算证实，H ₂ O可以在Ru ₈簇装饰的锐钛矿型TiO ₂（101）表面（表示为Ru ₈ / TiO ₂（101））上分解，其吸附能（E _ads）和能量屏障（E _b）是低于H ₂分离的Ru O对₈簇，由于选自Ru显著电荷转移₈簇的TiO ₂（101）。与Ru ₈ / TiO ₂相比（101）中，单Ru原子修饰的TiO ₂（101）具有较高的E_广告和H ₂ O，表现出更好的催化性能。H ₂ O在分离的Ru ₈团簇和Ru ₈ / TiO ₂（101）上的相似解离过程表明，我们可以先详细研究分子/团簇，然后将其应用于分子/团簇/表面，这样可以节省很多计算资源。