The design of heterogeneous catalysts is accelerated by the identification of thermochemical reactivity descriptors, which enable the prediction of promising materials through efficient screening. Motivated by previous discoveries of linear scaling relations between the adsorption energies of related atoms and molecules, we present a new scaling between the adsorption energies of metal atoms and metal–adsorbate complexes, which can be used to directly predict catalytically relevant molecular adsorption energies. In contrast to existing models based on the coordination number of surface atoms alone, our model can predict adsorption energies with site‐by‐site resolution considering local structural effects and also has potential extensions to include contributions of neighboring metal identity in alloy systems. Integration of this scaling with a previously identified model for metal–metal interactions enables the accurate prediction of molecular adsorption energies on nanoparticles by performing only a small set of slab‐based calculations.

中文翻译：

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结构敏感的比例关系：表面部位稳定性的吸附能

通过鉴定热化学反应性描述符，可加快多相催化剂的设计，该描述符可通过有效筛选来预测有前途的材料。出于先前有关原子和分子的吸附能之间线性比例关系的发现的启发，我们提出了金属原子与金属-吸附物络合物的吸附能之间的新比例，可用于直接预测催化相关的分子吸附能。与仅基于表面原子的配位数的现有模型相比，我们的模型可以考虑局部结构效应，以逐点分辨率预测吸附能，并且具有潜在的扩展性，可以包括合金系统中相邻金属的贡献。