DFT Calculations of CO and methane oxidation over supported Pd and Pt catalysts

To enhance the catalytic activity of heterogeneous catalysts, detailed information about structure and stability of the active site under reaction conditions is mandatory. The investigation of Pt or Pd supported on ceria, titania or alumina for CO and CH₄ oxidation for emission control offers the opportunity to combine intensively studied chemical systems with state-of-the-art research methods. In this work, which is part of the CRC1441 – TrackAct, the focus lies on the utilization of quantum chemical methods for modeling and simulation, to show relation correlations which in turn enables trend-setting research to track the active site of the catalytically active species.