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Pablo Lozano-Reis

University of Barcelona

Gran Via de les Corts Catalanes, 585

Barcelona, 08007

Spain

  • University of Barcelona

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Scholarly Papers (1)

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When Coverage is Key: The Lowest (Free) Energy Reaction Pathway Does Not Always Properly Predict the Evolution of Heterogeneously Catalyzed Reactions

Number of pages: 20 Posted: 26 Mar 2023
Pablo Lozano-Reis, Hector Prats, Ramón Sayós and Francesc Illas
University of Barcelona, University College London, University of Barcelona and University of Barcelona
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Abstract:

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surface coverage, kinetic Monte Carlo, density functional theory, kinetic modeling, mechanistic analysis, rational design