Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts

The mechanistic understanding and control over transformations of multi-unsaturated hydrocarbons on transition metal surfaces remains one of the major challenges of hydrogenation catalysis. To reveal the microscopic origins of hydrogenation chemoselectivity, we performed a comprehensive theoretical...

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Detalles Bibliográficos
Autores principales: Liu, Wei, Jiang, Yingda, Dostert, Karl-Heinz, O’Brien, Casey P., Riedel, Wiebke, Savara, Aditya, Schauermann, Swetlana, Tkatchenko, Alexandre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Association for the Advancement of Science 2017
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5529059/
https://www.ncbi.nlm.nih.gov/pubmed/28782033
http://dx.doi.org/10.1126/sciadv.1700939

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