Oxygen Reduction Reaction Mechanism Study Via the Mean-Field Microkinetic Modeling and Uncertainty Quantification of Model Parameters

Aleksandr Andreevich Kurilovich, Keith J. Stevenson

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Citation (Scopus)

Abstract

We describe the quantitative framework for the reaction mechanism selection based on accuracy of fitting with mean-field microkinetic models and parameters uncertainty quantification to determine how likely certain reaction steps occur if some aspects of the system are not exactly known. The latter is performed via the data collaboration approach with Tree-Structured Parzen estimator algorithm. It provides the elucidation of the reaction mechanism which can be considered based on the available experimental data and is crucial to study the reaction mechanism of ORR and other sufficiently complex reactions. We consider the ORR models developed within the rate determining steps approximation for understanding effective multi-electron transfer steps.

Original languageEnglish
Title of host publicationSelected Proceedings from the 237th ECS Meeting with the 18th International Meeting on Chemical Sensors, IMCS 2020
PublisherInstitute of Physics Publishing
Pages757-762
Number of pages6
Edition7
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 1 Apr 2020
Event237th ECS Meeting with the 18th International Meeting on Chemical Sensors, IMCS 2020 - Montreal, Canada
Duration: 10 May 202014 May 2020

Publication series

NameECS Transactions
Number7
Volume97
ISSN (Print)1938-6737
ISSN (Electronic)1938-5862

Conference

Conference237th ECS Meeting with the 18th International Meeting on Chemical Sensors, IMCS 2020
Country/TerritoryCanada
CityMontreal
Period10/05/2014/05/20

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