The controllable charge transfer at the interface between substrate and supported metal provides a powerful tool for fine tuning the electronic structure and catalytic activity of supported metal. Aiming at exploring the role of interface charge transfer in cleavage of OH bond in H₂O, we performed DFT calculations to investigate H₂O splitting on Pt based catalysts: Starting from supported Pt, going to TM₁₃@Pt₄₂ nanoparticles. By choosing different substrates or introducing different electronegative dopants, the amount of charge transfer from Pt can be manipulated. It was found that the charge transfer from Pt to substrate and core metals to shell Pt will influence the ability of Pt atoms to cleavage the OH bonds. Our work reveals that the interface charge transfer can act as one of the microscopic driving forces for the OH bonds cleavage, which will provide useful insight into rational design catalysts for H₂O splitting.

在基材和负载金属之间的界面处可控的电荷转移为微调负载金属的电子结构和催化活性提供了强大的工具。为了探索界面电荷转移在H ₂ O中O H键断裂中的作用，我们进行了DFT计算以研究Pt基催化剂上的H ₂ O裂解：从负载的Pt开始，到TM ₁₃ @Pt ₄₂纳米颗粒。通过选择不同的衬底或引入不同的负电性掺杂剂，可以控制从Pt转移的电荷量。发现电荷从Pt转移到基底金属和从核金属转移到壳Pt将影响Pt原子裂解O的能力H键。我们的工作表明，界面电荷转移可以作为O H键断裂的微观驱动力之一，这将为合理设计H ₂ O分解催化剂提供有用的见识。