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Selective hydrogenation of 1,3-butadiene catalyzed by a single Pd atom anchored on graphene: the importance of dynamics

The active-site structure, reaction mechanism, and product selectivity of the industrially important selective hydrogenation of 1,3-butadiene are investigated using first principles for an emerging single-atom Pd catalyst anchored on graphene. Density functional theory calculations suggest that the...

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Detalles Bibliográficos
Autores principales:	Feng, Yingxin, Zhou, Linsen, Wan, Qiang, Lin, Sen, Guo, Hua
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6050543/ https://www.ncbi.nlm.nih.gov/pubmed/30079202 http://dx.doi.org/10.1039/c8sc00776d

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