In this work, we found that the open-metal site in a metal-organic framework (MOF) can be used to enhance such selectivity. Hydrogenation of phenylacetylene over such a catalyst enables ultrahigh styrene selectivity of 92% at full conversion with a turnover frequency of 98.1 h. The origin of ultrahigh selectivity, as unveiled by density functional theory calculation, is due to a coordination interaction between the open Zn(II) site and the C≡C bond of phenylacetylene.
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