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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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Bibliografiske detaljer
Udgivet i:Chem Sci
Main Authors: Feng, Yingxin, Zhou, Linsen, Wan, Qiang, Lin, Sen, Guo, Hua
Format: Artigo
Sprog:Inglês
Udgivet: Royal Society of Chemistry 2018
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6050543/
https://ncbi.nlm.nih.gov/pubmed/30079202
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8sc00776d
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