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BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study

The mechanisms of selective hydrogenation of acetylene to ethylene on B(11)N(12)Pd single-atom catalyst were investigated through the density functional theory by using the 6-31++G** basis set. We studied the adsorption characteristics of H(2) and C(2)H(2), and simulated the reaction mechanism. We d...

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Bibliografische gegevens
Gepubliceerd in:R Soc Open Sci
Hoofdauteurs: Gong, Wanqi, Kang, Lihua
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: The Royal Society Publishing 2018
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Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6083668/
https://ncbi.nlm.nih.gov/pubmed/30109043
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsos.171598
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