Solvent interactions with adsorbed moieties involved in surface reactions are often believed to be similar for different metal surfaces. However, solvents alter the electronic structures of surface atoms, which in turn affects their interaction with adsorbed moieties. To reveal the importance of metal identity on aqueous solvent effects in heterogeneous catalysis, we studied solvent effects on the activation free energies of the O–H and C–H bond cleavages of ethylene glycol over the (111) facet of six transition metals (Ni, Pd, Pt, Cu, Ag, Au) using an explicit solvation approach based on a hybrid quantum mechanical/molecular mechanical (QM/MM) description of the potential energy surface. A significant metal dependence on aqueous solvation effects was observed that suggests solvation effects must be studied in detail for every reaction system. The main reason for this dependence could be traced back to a different amount of charge-transfer between the adsorbed moieties and metals in the reactant and transition states for the different metal surfaces.

溶剂与参与表面反应的吸附部分的相互作用通常被认为对于不同的金属表面是相似的。然而，溶剂会改变表面原子的电子结构，进而影响它们与吸附部分的相互作用。为了揭示金属特性对多相催化中水性溶剂效应的重要性，我们研究了溶剂对乙二醇在六种过渡金属（Ni , Pd, Pt, Cu, Ag, Au) 使用基于势能面的混合量子力学/分子力学 (QM/MM) 描述的显式溶剂化方法。观察到金属对水溶液溶剂化作用的显着依赖性，这表明必须详细研究每个反应系统的溶剂化作用。