UQ framework for catalytic active site identification

A comprehensive UQ framework is developed to discriminate among probabilistic models corresponding to each candidate active site. Each probabilistic model consists of a microkinetic model, a probabilistic discrepancy model to account for errors between model predictions and observations, and a prior distribution over the intermediates, transition states, as well as gas molecule corrections and model discrepancy parameters. Three hypotheses regarding the active site for the water-gas shift reaction on Pt/TiO2 catalysts are tested using the proposed UQ framework.

  • E. A. Walker, D. Mitchell, G. A. Terejanu, and A. Heyden, “Identifying Active Sites of the Water–Gas Shift Reaction over Titania Supported Platinum Catalysts under Uncertainty,” ACS Catalysis, p. 3990–3998, 2018.
    [BibTeX]
    @article{Walker_JACS_2018,
    author = {Walker, Eric A and Mitchell, Donald and Terejanu, Gabriel A and Heyden, Andreas},
    title = {{Identifying Active Sites of the Water--Gas Shift Reaction over Titania Supported Platinum Catalysts under Uncertainty}},
    journal = {{ACS Catalysis}},
    year = {2018},
    pages = {3990--3998},
    annote = {doi: 10.1021/acscatal.7b03531}
    }

  • E. Walker, S. C. Ammal, G. Terejanu, and A. Heyden, “Uncertainty Quantification Framework Applied to the Water-Gas Shift Reaction over Pt-Based Catalysts,” J. Phys. Chem. C, vol. 120, iss. 19, pp. 10328-10339, 2016.
    [BibTeX]
    @article{EricJ_JC_2015,
    year = {2016},
    volume = {120},
    number = {19},
    pages = {10328-10339},
    journal = {{J. Phys. Chem. C}},
    title = {{Uncertainty Quantification Framework Applied to the Water-Gas Shift Reaction over Pt-Based Catalysts}},
    author = {Eric Walker and Salai Cheettu Ammal and Gabriel Terejanu and Andreas Heyden},
    }