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Favorable Role of the Metal–Support Perimeter Region in Electrochemical NH(3) Synthesis: A Density Functional Theory Study on Ru/BaCeO(3)
[Image: see text] The catalytic electrochemical synthesis of NH(3) on Ru/BaCeO(3) was investigated using density functional theory. The competition between NH(3) formation and the hydrogen evolution reaction (HER) is a key for a high NH(3) formation rate. Our calculations show that H adsorbs more st...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9352217/ https://www.ncbi.nlm.nih.gov/pubmed/35936417 http://dx.doi.org/10.1021/acsomega.2c01222 |