关键词: 性质-活性关系, 结构-活性关系, 结构-性质关系, 电化学催化剂, 氢电极反应, 氧还原, 甲醇氧化, 甲酸氧化

Abstract: 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 relationship (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 activity, 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.

Key words: property-activity relationship, structure-property relationship, structure-activity relationship, electrochemical catalysts, hydrogen electrode reaction, oxygen reduction reaction, methanol oxidation, formic acid oxidation