Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions

In order to study the time-dependent behavior of catalytic systems during operation, we have developed a grand canonical molecular dynamics approach based on the ReaxFF reactive force-field framework. After describing the details of the implementation, the capabilities of this method are demonstrate...

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Bibliographic Details
Published inJournal of chemical theory and computation Vol. 15; no. 11; pp. 5810 - 5816
Main Authors Jung, Christoph K, Braunwarth, Laura, Jacob, Timo
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 12.11.2019
Subjects
Molecular dynamics
Platinum
Reaction kinetics
Surface structure
Time dependence
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Summary:In order to study the time-dependent behavior of catalytic systems during operation, we have developed a grand canonical molecular dynamics approach based on the ReaxFF reactive force-field framework. After describing the details of the implementation, the capabilities of this method are demonstrated by studying the gas-phase water formation from oxygen and hydrogen on platinum catalysts during the steady state where we discuss the effects of the surface structure as well as the importance of kinetics. The approach presented here can be extended to other dynamic (catalytic) systems, providing a framework for exploring catalytic and electrocatalytic processes, in particular, allowing studies on the effects of reaction conditions on a system’s behavior, characteristics, and stability.
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ISSN:1549-9618
1549-9626
1549-9626
DOI:10.1021/acs.jctc.9b00687