Breaking scaling relationships in alkynol semi-hydrogenation by manipulating interstitial atoms in Pd with d-electron gain

Yang Yang, Xiaojuan Zhu, Lili Wang, Junyu Lang, Guohua Yao, Tian Qin, Zhouhong Ren, Liwei Chen, Xi Liu (), Wei Li () and Ying Wan ()
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Yang Yang: Shanghai Normal University
Xiaojuan Zhu: Shanghai Normal University
Lili Wang: Shanghai Normal University
Junyu Lang: Shanghai Tech University
Guohua Yao: Shanghai Normal University
Tian Qin: Shanghai Jiao Tong University
Zhouhong Ren: Shanghai Jiao Tong University
Liwei Chen: Shanghai Jiao Tong University
Xi Liu: Shanghai Jiao Tong University
Wei Li: Fudan University
Ying Wan: Shanghai Normal University

Nature Communications, 2022, vol. 13, issue 1, 1-10

Abstract: Abstract Pd catalysts are widely used in alkynol semi-hydrogenation. However, due to the existence of scaling relationships of adsorption energies between the key adsorbed species, the increase in conversion is frequently accompanied by side reactions, thereby reducing the selectivity to alkenols. We report that the simultaneous increase in alkenol selectivity and alkynol conversion is achieved by manipulating interstitial atoms including B, P, C, S and N in Pd catalysts. A negative linear relationship is observed between the activation entropies of 2-methyl-3-butyn-2-ol and 2-methyl-3-buten-2-ol which is highly related to the filling of d-orbital of Pd catalysts by the modification of p-block elements. A catalyst co-modified by B and C atoms has the maximum d charge of Pd that achieves a 17-fold increase in the turn-over frequency values compared to the Lindlar catalysts in the semi-hydrogenation of 2-methyl-3-butyn-2-ol. When the conversion is close to 100%, the selectivity can be as high as 95%.

Date: 2022
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DOI: 10.1038/s41467-022-30540-z

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