The active sites of heterogeneous catalysts can be difficult to identify and understand, and, hence, the introduction of active sites into catalysts to tailor their function is challenging. During the past two decades, scaling relationships have been established for important heterogeneous catalytic reactions. More specifically, a physical or chemical property of the reaction system, termed as a reactivity descriptor, scales with another property often in a linear manner, which can describe and/or predict the catalytic performance. In this Review, we describe scaling relationships and reactivity descriptors for heterogeneous catalysis, including electronic descriptors represented by d-band theory, structural descriptors, which can be directly applied to catalyst design, and, ultimately, universal descriptors. The prediction of trends in catalytic performance using reactivity descriptors can enable the rational design of catalysts and the efficient screening of high-throughput catalysts. Finally, we outline methods to break scaling relationships and, hence, to break the constraint that active sites pose on the catalytic performance.

非均相催化剂的活性位点可能难以识别和理解，因此，将活性位点引入催化剂以调节其功能是具有挑战性的。在过去的二十年中，已经建立了重要的多相催化反应的比例关系。更具体地，被称为反应性描述符的反应系统的物理或化学性质常常以线性方式与另一种性质成比例，其可以描述和/或预测催化性能。在这篇综述中，我们描述了非均相催化的比例关系和反应性描述符，包括以d表示的电子描述符。-带理论，结构描述符（可以直接应用于催化剂设计）以及最终的通用描述符。使用反应性描述符对催化性能趋势的预测可以实现催化剂的合理设计和高通量催化剂的有效筛选。最后，我们概述了打破比例关系的方法，因此打破了活性位点对催化性能的限制。