| 摘要 |
A catalyst development engine for providing a rapid approach to the rational development of scalable heterogeneous catalysts and of high-performance solid materials. The catalyst development engine includes three main components: the high-throughput data generation cycle, the knowledge generation cycle, and the knowledge repository or database. The high-throughput data generation cycle rapidly generates high quality data in a high-throughput mode for the virtual and experimental evaluation of new catalytic materials and also generates data on well-characterized systems for use in the knowledge generation cycle. The knowledge generation cycle generates working hypotheses, relating performance to key catalyst properties, which guide the search for better catalysts, and generates fundamental structure-property relationships required in order to select catalysts for further experimental evaluation in the high-throughput cycle. Both cycles run concurrently with the theoretical and experimental modules highly integrated. Catalyst synthesis modules use methods such as impregnation, precipitation, and others. Catalyst evaluation is done free of transport limitations to generate kinetic data which can be used in the knowledge cycle. Such an approach accelerates development and scale-up of new materials without the impediments introduced by conventional combinatorial approaches based on randomly selected materials prepared under unrealistic and difficult to scale up conditions. |
