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Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
[Image: see text] Plane-wave density functional theory (PW-DFT) calculations have been used to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction. Adsorption structures, sites, energet...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641362/ https://www.ncbi.nlm.nih.gov/pubmed/31457648 http://dx.doi.org/10.1021/acsomega.7b00356 |