“性质-活性关系”对催化剂研究的方法论意义

Methodological Significance of “Property-Activity RelationshiP” for Catalyst Studies

"结构-活性关系(SAR)"被普遍看作是催化剂研究的核心问题,但本文强调"性质-活性关系(PAR)"对催化剂研究的方法论意义.此处"性质"指反映催化剂与反应物或中间物相互作用行为的一个参数(例如对中间物的吸附能)或参数组,它是催化剂结构与活性之间的桥梁.因性质与活性之间的联系较结构与活性之间的联系更直接,PAR应比SAR较简单和易得,故PAR更具可行性.一旦通过建立PAR而确定了催化剂的关键性质,就可进而探索此关键性质与结构的关系,即"结构-性质关系(SPR)".作者通过举例说明,PAR与SPR相结合不仅相当于SAR,而且比单独的SAR更能深入理解催化剂本质,并提供更多信息.

Instead of attempting the ＂structure-activity relationship＂ （ SAR）, which is commonly regarded as the core problem for catalyst studies, this paper highlights the methodological significance of ＂property-activity re- lationship （PAR） ＂. The ＂property＂ here refers to an index （ such as the adsorption energy of an intermediate） or a group of indexes reflecting the behavior of a catalyst which interacts with reactants or intermediates, and is a bridge between structure and activity. Because property is related to activity more directly than structure to activi- ty, PAR should be simpler, less difficult and, therefore, more feasible to be accessed than SAR. Once the key property is identified by establishing PAR, one can go further to explore ＂ structure-property relationship＂ （SPR）. This paper exemplifies that SPR plus PAR is not only equivalent to SAR but also able to provide more information than SAR does alone for a deeper understanding of the catalyst.