Decoupling the electronic and geometric effects of Pt catalysts in selective hydrogenation reaction

Zhe Wang, Chunpeng Wang, Shanjun Mao (), Bing Lu, Yuzhuo Chen, Xie Zhang, Zhirong Chen and Yong Wang ()
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Zhe Wang: Zhejiang University
Chunpeng Wang: Zhejiang University
Shanjun Mao: Zhejiang University
Bing Lu: Zhejiang University
Yuzhuo Chen: Zhejiang University
Xie Zhang: Zhejiang University
Zhirong Chen: Zhejiang University
Yong Wang: Zhejiang University

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

Abstract: Abstract Decoupling the electronic and geometric effects has been a long cherished goal for heterogeneous catalysis due to their tangled relationship. Here, a novel orthogonal decomposition method is firstly proposed to settle this issue in p-chloronitrobenzene hydrogenation reaction on size- and shape-controlled Pt nanoparticles (NPs) carried on various supports. Results suggest Fermi levels of catalysts can be modulated by supports with varied work function (Wf). And the selectivity on Pt NPs of similar size and shape is linearly related with the Wf of support. Optimized Fermi levels of the catalysts with large Wf weaken the ability of Pt NPs to fill valence electrons into the antibonding orbital of C–Cl bond, finally suppressing the hydrodehalogenation side reaction. Foremost, the geometric effect is firstly spun off through orthogonal relation based on series of linear relationships over various sizes of Pt NPs reflecting the electronic effect. Moreover, separable nested double coordinate system is established to quantitatively evaluate the two effects.

Date: 2022
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DOI: 10.1038/s41467-022-31313-4

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