Building a Library for Catalysts Research Using High‐Throughput Approaches

Abstract The development of new catalysts is an urgent task in chemistry research because of the increasing demands for higher productivity and efficiency in modern industrial chemistry. High‐throughput (HT) technologies have emerged as powerful accelerators for the discovery of new catalytic materials. Generally, HT techniques involve HT computational screening of catalytic materials and HT experimental approaches. Significant progress has been made in discovering and optimizing catalysts, which demonstrates the speed and economic advantages of HT methods in a matter of process within days and even hours, in contrast with traditional time‐consuming trial and error experiments. From this perspective, the key processes of HT technologies for building a catalysts library are highlighted, including the virtual lab construction based on informatics tools and experimental data lab involving the following processes: 1) design of experiments; 2) reactants prepared manually or automatically; 3) constructing reactor that can well control the variations including materials diversity and reaction conditions (e.g., temperature and reaction time); 4) parallel characterization of fabricated catalysts. Moreover, the correlation between virtual lab and experimental data is discussed to inspire explorations in this field. Furthermore, several remaining challenges of HT technologies accompanied by possible research directions are presented to promote efforts in catalysts library creation.