Combining computational and experimental methods is a powerful approach to understand the variables that govern catalyst performance and ultimately design improved materials. However, the effectiveness of this approach rests on the strength of the relationships between calculated parameters and experimental measurements. These relationships are complicated by the intricacy and dynamic behaviour of catalytic active sites, and by the non-trivial relationship between calculated reaction energetics and observed rates. In this Perspective, we highlight opportunities to enhance the connection between computation and experiment in electrocatalysis. These include measuring the intrinsic kinetic behaviour of catalysts, creating precise models for the active site and its environment, and forming clear relationships between calculated reaction energetics and observed rates. As experimental and computational methods continue to become more powerful, clear connections between the two will maximize their utility to guide the design of efficient and selective electrocatalysts.

结合计算和实验方法是理解控制催化剂性能的变量并最终设计改进材料的有力方法。然而，这种方法的有效性取决于计算参数和实验测量之间关系的强度。由于催化活性位点的复杂性和动态行为，以及计算的反应能量学和观察到的速率之间的非平凡关系，这些关系变得复杂。在这个观点中，我们强调了加强电催化计算和实验之间联系的机会。这些包括测量催化剂的内在动力学行为，为活性位点及其环境创建精确模型，并在计算的反应能量和观察到的速率之间形成清晰的关系。随着实验和计算方法继续变得更加强大，两者之间的明确联系将最大限度地发挥其效用，以指导高效和选择性电催化剂的设计。