Theoretical study of size effects on the direct synthesis of hydrogen peroxide over palladium catalysts

Tian, Pengfei; Ding, Doudou; Sun, Yang; Xuan, Fu‐Zhen; Xu, Xiaojing; Xu, Jing; Han, Yi‐Fan

doi:10.1016/j.jcat.2018.10.029

Cited by 50 publications

(31 citation statements)

References 63 publications

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“…Lee et al [51] found that Pd catalyst with 4.2 nm of mean particle size could have 78.4% of H2O2 selectivity, which was obviously higher than 48.9% of Pd catalyst with 3.4 nm of mean particle size. This was attributed to the easier dissociation of O-O bond on smaller size of Pd nanoparticles, as also demonstrated by Han et al's works [52]. Accordingly, the relatively small particle size of Pd/C-TiO2 in present work could not be responsible for their improvements in H2O2 direct synthesis performance.…”

Section: Structure-performance Relationship Discussionsupporting

confidence: 71%

Heterogeneous interfacial engineering of Pd/TiO2 with controllable carbon content for improved direct synthesis efficiency of H2O2

Sun

et al. 2020

Chinese Journal of Catalysis

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Section: Structure-performance Relationship Discussionsupporting

confidence: 71%

Heterogeneous interfacial engineering of Pd/TiO2 with controllable carbon content for improved direct synthesis efficiency of H2O2

Sun

et al. 2020

Chinese Journal of Catalysis

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“…The effect also indicates that, particularly at the (100) location, the molecule is activated toward dissociation. For Pd nanoparticles of similar dimension to those used here, Tian et al have also observed greater charge transfer to O2(ads) adsorbed to facets than to edge sites 76. Calculating the barrier to dissociation for O2 using the NEB technique requires the identification of atomic adsorption sites for O atoms to use as the end point of the process.…”

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confidence: 58%

The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study

et al. 2021

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Catalysts consisting of Au, Pd and their alloys have been shown to be active oxidation catalysts. These materials can use dioxygen or hydrogen peroxide as the oxidant with CO and activated organic molecules using O2(g) while more challenging cases, such as methane to partial oxygenates, relying on H2O2. Although H2O2 is a green oxidant, the incorporation of dioxygen greatly reduces overall cost and so there is an incentive to find new ways to reduce the reliance on H2O2. In this study we use DFT calculations to discuss the direct synthesis of H2O2 from H2(g) and O2(g) and use this understanding to identify the important surface species derived from dioxygen. We cover the adsorption of oxygen, hydrogen and water to model Au and Pd nanoclusters and the oxidation of the metals, since reduction of any oxides formed will consume H2. We then turn to the production of a surface hydroperoxy species; the first step in the synthesis of H2O2. This can occur via hydrogenation of O2(ads) with H2(ads) or via protonation of O2(ads) by solvent water. Both routes are found to be energetically reasonable, but the latter is likely to be favoured under experimental conditions.

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“…As with this previous study we report an enhancement in H 2 O 2 utilisation with increasing calcination temperature the extent of H 2 O 2 conversion decreases from 42.6 to 39.5%. We ascribe this to a combination of the improved H 2 O 2 selectivity of larger AuPd nanoparticles [23,60], known to form at higher calcination temperatures, and an increase in Pd: Au ratio, as determined by XPS (Table 6). With the latter indicating the possible enhancement of Au-core PdO-shell morphology known to be key in achieving high rates of H 2 O 2 selectivity.…”

Section: Catalystmentioning

confidence: 96%

The Direct Synthesis of H2O2 and Selective Oxidation of Methane to Methanol Using HZSM-5 Supported AuPd Catalysts

et al. 2019

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In this study we show that using gold palladium nanoparticles supported on a commercial aluminosilicate (HZSM-5) prepared using a wet co-impregnation method it is possible to produce hydrogen peroxide from molecular H 2 and O 2 via the direct synthesis reaction. Furthermore, we investigate the efficacy of these catalysts towards the oxidation of methane to methanol using commercially available H 2 O 2. The effect of SiO 2 : Al 2 O 3 ratio and calcination temperature is evaluated and a direct correlation between support acidity and the catalytic activity towards H 2 O 2 synthesis and methanol production is observed.

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Theoretical study of size effects on the direct synthesis of hydrogen peroxide over palladium catalysts

Cited by 50 publications

References 63 publications

Heterogeneous interfacial engineering of Pd/TiO2 with controllable carbon content for improved direct synthesis efficiency of H2O2

Heterogeneous interfacial engineering of Pd/TiO2 with controllable carbon content for improved direct synthesis efficiency of H2O2

The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study

The Direct Synthesis of H2O2 and Selective Oxidation of Methane to Methanol Using HZSM-5 Supported AuPd Catalysts

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