The role of characterization and modeling techniques in fostering the era of computer-based catalyst and reactor design

This review briefly summarizes how the CRE field is contributing to better and faster catalyst design, and identifies some areas for growth in the next decade. While we are still falling woefully short of the ultimate goal of 'computer designed catalysts', innovations in feed and catalyst characterization tools can enable the concept of molecule management, and when combined with computational chemistry, are crucial for understanding the complex phenomena at the catalyst surface required for developing breakthrough catalysts. Finally, CFD and coldflow experimentation can be synergistically combined to largely eliminate the scale up risk associated with developing process equipment.