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...

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Detalles Bibliográficos
Autores principales: Alsunaidi, Zainab H. A., Cundari, Thomas R., Wilson, Angela K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
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

Internet

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

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