Parametric Uncertainty in Microkinetic Predictions of Dynamic Rate Enhancement
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2023-07-01
2024-06-30
2024-06-30
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Dauenhauer, Paul
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Abstract
The study incorporates linear scaling relations and Brønsted-Evans-Polanyi relations to model the behavior of programmable catalysts. Two case studies (CaseStudy1 and CaseStudy2) use Monte Carlo simulations and global sensitivity analysis to quantify model uncertainty and identify key parameters driving performance variations. The first case study involve a generic prototype reaction and the second case study focuses on the oxygen evolution reaction (OER). This dataset contains the raw data used in the study of Parametric Uncertainty in Microkinetic Predictions of Dynamic Rate Enhancement.
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This directory includes the data used in the study of microkinetic model input parameters and simulation results that assess the impact of parametric uncertainty on catalytic resonance theory. The study incorporates linear scaling relations and Brønsted-Evans-Polanyi relations to model the behavior of programmable catalysts. Two case studies (CaseStudy1 and CaseStudy2) use Monte Carlo simulations and global sensitivity analysis to quantify model uncertainty and identify key parameters driving performance variations. The first case study involve a generic prototype reaction and the second case study focuses on the oxygen evolution reaction (OER). The dataset includes reaction rate calculations, variance estimations, and predictive models that evaluate dynamic rate enhancement despite parametric uncertainty.
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https://doi.org/10.26434/chemrxiv-2025-f6hbv
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This work was supported as part of the Center for Programmable Energy Catalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences at the University of Minnesota under award #DE-SC0023464.
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Gathmann, Sallye; Jung, Seongjoo; Dauenhauer, Paul. (2025). Parametric Uncertainty in Microkinetic Predictions of Dynamic Rate Enhancement. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://hdl.handle.net/11299/272862.
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