Tuning the surface strain of metallic nanocrystals represents a powerful strategy to engineer their catalytic properties by altering the electronic structures. However, a clear and systematic understanding of strain effect in catalytic reactions is still lacking, which restricts the use of surface strain as a tool to enhance the catalytic property of such nanocrystals. Here we use [email protected] core–shell nanocubes and Pd nanocubes as a well-defined platform to study the strain effect in the reduction of p-nitrophenol by NaBH₄. The [email protected] core–shell nanocubes exhibited lower apparent activation energy than Pd nanocubes in the reduction of p-nitrophenol. The combination of molecular dynamic simulations and density functional theory calculations revealed that the tensile strain on [email protected] core–shell nanocubes boosted the catalytic activity by shifting up the d-band center and thus strengthening the adsorption of p-nitrophenol.

调整金属纳米晶体的表面应变代表了一种通过改变电子结构来设计其催化性能的有效策略。然而，仍然缺乏对催化反应中的应变效应的清晰和系统的理解，这限制了将表面应变用作增强此类纳米晶体的催化性能的工具的使用。在这里，我们使用[电子邮件保护的]核壳纳米立方体和Pd纳米立方体作为一个明确定义的平台，来研究NaBH ₄还原对硝基苯酚的应变效应。受[电子邮件保护]的核壳纳米立方在降低p方面表现出比Pd纳米立方更低的表观活化能。-硝基苯酚。分子动力学模拟和密度泛函理论计算的结合表明，[受电子邮件保护的]核-壳纳米立方体上的拉伸应变通过向上移动d-带中心，从而增强了对硝基苯酚的吸附而提高了催化活性。