We discuss three concepts that have made it possible to develop a quantitative understanding of trends in transition-metal catalysis: scaling relations, activity maps, and the d-band model. Scaling relations are correlations between surface bond energies of different adsorbed species including transition states; they open the possibility of mapping the many parameters determining the rate of a full catalytic reaction onto a few descriptors. The resulting activity map can be viewed as a quantitative implementation of the classical Sabatier principle, which states that there is an optimum “bond strength” defining the best catalyst for a given reaction. In the modern version, the scaling relations determine the relevant “bond strengths” and the fact that these descriptors can be measured or calculated makes it a quantitative theory of catalysis that can be tested experimentally by making specific predictions of new catalysts. The quantitative aspect of the model therefore provides new possibilities in catalyst design. Finally, the d-band model provides an understanding of the scaling relations and variations in catalytic activity in terms of the electronic structure of the transition-metal surface.

中文翻译：

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从Sabatier原理到过渡金属非均相催化的预测理论

我们讨论了三个概念，这些概念使人们能够对过渡金属催化的趋势进行定量的理解：比例关系，活度图和d波段模型。比例关系是不同吸附物种的表面键能之间的相关性，包括过渡态。他们提出了将决定完全催化反应速率的许多参数映射到几个描述符上的可能性。所得的活性图可以看作是经典Sabatier原理的定量实现，该原理指出，存在最佳的“结合强度”，它定义了给定反应的最佳催化剂。在现代版本中，比例关系决定了相关的“粘结强度”，并且可以测量或计算这些描述符的事实使它成为催化的定量理论，可以通过对新催化剂进行特定的预测来实验性地对其进行测试。因此，模型的定量方面为催化剂设计提供了新的可能性。最后，d波段模型提供了关于过渡金属表面电子结构方面的比例关系和催化活性变化的理解。