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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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| 出版年: | J Phys Chem Lett |
|---|---|
| 主要な著者: | , , , , , , , , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
American Chemical
Society
2017
|
| オンライン･アクセス: | 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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