The objective of this work is to understand the unique catalysis of the three-phase boundary (TPB) of TiO2 supported Pt catalysts for the water-gas shift (WGS) reaction.  The mechanism of the WGS at the Pt/TiO2 interface has been investigated using plane wave DFT calculations. Analysis of a microkinetic model containing only information obtained from first principles indicates that the CO promoted redox pathway is the most favorable pathway with the lowest activation barrier and highest rate. The calculated apparent activation barrier and reaction orders for this pathway are in good agreement with experimental values. Next, we used Bayesian uncertainty quantification tools to analyze the reliability of these computational catalysis studies.

Uncertainty quantification in computational catalysis studies: A case study for the water gas shift reaction at the three phase boundary of Pt/TiO<sub>2</sub> catalysts

247th National Meeting (2014)

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Uncertainty quantification in computational catalysis studies: A case study for the water gas shift reaction at the three phase boundary of Pt/TiO2 catalysts

Uncertainty quantification in computational catalysis studies: A case study for the water gas shift reaction at the three phase boundary of Pt/TiO₂ catalysts