摘要
Developing a descriptor to understand the reactivity of a catalyst is critical in achieving the rational design of heterogeneous catalysts.Ideally,the descriptor should be simple,predictive,as well as applicable to diverse types of reactions.This paper describes the development of a descriptor that could meet such ideal requirements based on its element-specific fundamental property,ionization energy.Our results indicated that ionization energies could be utilized to describe successfully the adsorption energies of oxygen(O*)and hydroxyl(OH*)groups on various materials.Moreover,we constructed a bond formation scheme to parse this phenomenon.
基金
supported from the National Natural Science Foundation of China(nos.21525626,21761132023,and 21676181)
the Program of Introducing Talents of Discipline to Universities(no.B06006)。
