Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors
Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors
复制标题
DOI：
10.1038/s41578-019-0152-x
复制
发表时间：
2019-11
影响因子：
83.5
通讯作者：
Zhijian Zhao;Sihang Liu;Shenjun Zha;Dongfang Cheng;F. Studt;G. Henkelman;Jinlong Gong
中科院分区：
文献类型：
--
作者：
Zhijian Zhao;Sihang Liu;Shenjun Zha;Dongfang Cheng;F. Studt;G. Henkelman;Jinlong Gong
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定制其功能是具有挑战性的。在过去的二十年中，标度关系已经建立了重要的多相催化反应。更具体地，反应体系的物理或化学性质（称为反应性描述符）通常以线性方式与另一性质成比例，其可以描述和/或预测催化性能。在这篇综述中，我们描述了多相催化的标度关系和反应性描述符，包括由能带理论表示的电子描述符，结构描述符，它可以直接应用于催化剂设计，并最终，通用描述符。使用反应性描述符预测催化性能的趋势可以使催化剂的合理设计和高通量催化剂的有效筛选成为可能。最后，我们概述了方法来打破缩放关系，因此，打破活性位点对催化性能的约束。
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 byd-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.