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High activity and selectivity of single palladium atom for oxygen hydrogenation to H2O2
Nature Communications ( IF 14.7 ) Pub Date : 2022-08-12 , DOI: 10.1038/s41467-022-32450-6
Shiming Yu 1 , Xing Cheng 1 , Yueshuai Wang 2 , Bo Xiao 1 , Yiran Xing 1 , Jun Ren 3 , Yue Lu 2 , Hongyi Li 2 , Chunqiang Zhuang 2 , Ge Chen 1
Affiliation  

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.



中文翻译:


单钯原子氧加氢制H2O2的高活性和选择性



纳米钯(Pd)基催化剂广泛用于H 2和O 2 直接合成过氧化氢(H 2 O 2 ),但由于反应物O 2和O 2中的OO键断裂,其选择性和产率仍然较差。产生的 H 2 O 2被认为源自 Pd 纳米颗粒上的各种 O 2吸附构型。本文报道了具有高活性和选择性的单Pd原子催化剂。密度泛函理论计算证明,单个Pd原子上的OO键断裂受到显着抑制,O 2更容易被激活形成*OOH,这是H 2 O 2合成的关键中间体;另外,H 2 O 2降解被停止。在这里,我们发现单Pd原子催化剂表现出显着的H 2 O 2产率115 mol/g Pd /h和高于99%的H 2 O 2选择性。而批次中H 2 O 2的浓度达到1.07wt.%。

更新日期:2022-08-12
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