Center for Catalyst Design




The Center for Catalyst Design (CCD) at Purdue University is focused on the development of both new catalysts for a variety of chemical processes and a fundamental, molecular-level understanding of how these catalysts work. The CCD is a cross-disciplinary team of researchers with broad expertise in catalysis, surface science, inorganic chemistry, materials science, molecular and process modeling, process systems engineering, and modern informatics methods. The CCD also houses facilities for catalyst preparation, characterization and detailed kinetic evaluation, and a rich infrastructure for data archiving, information management, large scale computing, data visualization and model building.

The unique perspective of the Center is the rational design of catalysts using an iterative interaction between model-building and experiments through a process called Discovery Informatics. The Centerís objectives are:

  • Pioneer the development of informatics-based tools to obtain maximum value from all types of catalytic data, both experimental and computational

  • Apply these informatics-based tools to a number of important catalytic problems

  • Disseminate the methodology and associated tools to the catalysis research community through a series of strategic partnerships

In order to achieve these objectives, the Center for Catalysis Design supports a number of research and development projects. Current chemistry projects include:

  • Homogeneous catalysis of olefin polymerization

  • Propane aromatization over zeolite catalysts

  • Hydrogen generation by the water gas shift reaction

  • Modeling of NOx traps for lean diesel applications

  • Kinetics of vulcanization

To support this catalysis research a number of experimental, modeling and IT tools are being developed, including:

  • Informatics tools for the rapid and easy entry of data into a database

  • A suite of AI-based tools for the rapid development of complex kinetic models

  • An advanced visualization environment

  • Nonlinear statistical methods for analysis of kinetic models

  • Development of a parallel mass spectrometer for high speed catalyst characterization and kinetic analysis

However, the focus is not on any individual project, but rather the integration of all the projects, using a common computer-based infrastructure to significantly improve the rate at which a researcher can understand complex catalytic systems.


Articles


Paper in Dalton Transactions on the binding of the metal to aryloxide and arylsulfide ligands in polymerization catalyst precursors.


Embedded cluster (QM/MM) investigation of C6 diene cyclization in HZSM-5.