High activity and selectivity of single palladium atom for oxygen hydrogenation to H2O2

Shiming Yu, Xing Cheng, Yueshuai Wang, Bo Xiao, Yiran Xing, Jun Ren, Yue Lu, Hongyi Li (), Chunqiang Zhuang () and Ge Chen ()
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Shiming Yu: Beijing University of Technology
Xing Cheng: Beijing University of Technology
Yueshuai Wang: Beijing University of Technology
Bo Xiao: Beijing University of Technology
Yiran Xing: Beijing University of Technology
Jun Ren: North University of China
Yue Lu: Beijing University of Technology
Hongyi Li: Beijing University of Technology
Chunqiang Zhuang: Beijing University of Technology
Ge Chen: Beijing University of Technology

Nature Communications, 2022, vol. 13, issue 1, 1-9

Abstract: Abstract Nanosized palladium (Pd)-based catalysts are widely used in the direct hydrogen peroxide (H2O2) synthesis from H2 and O2, while its selectivity and yield remain inferior because of the O-O bond cleavage from both the reactant O2 and the produced H2O2, which is assumed to have originated from various O2 adsorption configurations on the Pd nanoparticles. Herein, single Pd atom catalyst with high activity and selectivity is reported. Density functional theory calculations certify that the O-O bond breaking is significantly inhibited on the single Pd atom and the O2 is easier to be activated to form *OOH, which is a key intermediate for H2O2 synthesis; in addition, H2O2 degradation is shut down. Here, we show single Pd atom catalyst displays a remarkable H2O2 yield of 115 mol/gPd/h and H2O2 selectivity higher than 99%; while the concentration of H2O2 reaches 1.07 wt.% in a batch.

Date: 2022
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DOI: 10.1038/s41467-022-32450-6

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