Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces

[Image: see text] Accurately simulating heterogeneously catalyzed reactions requires reliable barriers for molecules reacting at defects on metal surfaces, such as steps. However, first-principles methods capable of computing these barriers to chemical accuracy have yet to be demonstrated. We show t...

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Detalhes bibliográficos
Publicado no:J Phys Chem Lett
Main Authors: Migliorini, Davide, Chadwick, Helen, Nattino, Francesco, Gutiérrez-González, Ana, Dombrowski, Eric, High, Eric A., Guo, Han, Utz, Arthur L., Jackson, Bret, Beck, Rainer D., Kroes, Geert-Jan
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2017
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5592645/
https://ncbi.nlm.nih.gov/pubmed/28817773
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.7b01905
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