Research progress on the theoretical design of catalysts based on structure descriptors

<p indent="0mm">Heterogeneous catalysts play a key role in the chemical industry, and present complex surface structures. The traditional “trial and error” method to develop efficient heterogeneous catalysts takes lots of experimental and computing resources, to accelerate the process of catalyst study. It is a good choice to build “structure descriptor” based on the density functional theory (DFT), which quantitatively describes the relationship between “surface structure-performance” of catalysts, and the catalyst theoretical design can be completed by changing structure characteristics of catalysts. Herein, taking single atom catalysts, alloy catalysts and nanoparticle catalyst as examples, we display the initial influence of element composition, morphology and sizes of catalysts on catalytic performance, introduce in detail common features of electronic and geometric structures and the building process of “structure descriptor”, illustrate the progress of theoretical design research on heterogeneous catalysts based on ″structure descriptor″ in recent years, and discuss the limitations and future development directions of ″structure descriptor″ in theoretical catalyst design.