Dataset Information

Enhanced Ethylene Glycol Selectivity of CuO-La2O3/ZrO2 Catalyst: The Role of Calcination Temperatures.

ABSTRACT: The CuO-La2O3/ZrO2 catalysts calcined at different temperatures from 500 to 800 °C were studied for the hydrogenation of oxalates to ethylene glycol (EG). Along with the increase of calcination temperatures, the BET surface area, pore volume, and Cu dispersion decreased, whereas the crystallite sizes of Cu species increased. Interestingly, the superior performance such as a 98% selectivity of EG in dimethyl oxalate hydrogenation or a 96.5% selectivity of EG in diethyl oxalate hydrogenation was obtained over the catalyst calcined at 700 °C. Essentially, the surface synergism between Cu species and monoclinic ZrO2 was enhanced by the higher calcination temperature, resulting in the remarkable surface adsorption and activation of H2. Besides, the increase of calcination temperature significantly reduced the surface acidity and basicity, which could effectively suppress the byproduct formation.

SUBMITTER: Ding J

PROVIDER: S-EPMC7643250 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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Enhanced Ethylene Glycol Selectivity of CuO-La2O3/ZrO2 Catalyst: The Role of Calcination Temperatures.

Ding Jian J Liu Huimin H Wang Meihui M Tian Haifeng H Wu Jianbing J Yu Gewen G Wang Yaxiong Y

ACS omega 20201022 43

The CuO-La2O3/ZrO2 catalysts calcined at different temperatures from 500 to 800 °C were studied for the hydrogenation of oxalates to ethylene glycol (EG). Along with the increase of calcination temperatures, the BET surface area, pore volume, and Cu dispersion decreased, whereas the crystallite sizes of Cu species increased. Interestingly, the superior performance such as a 98% selectivity of EG in dimethyl oxalate hydrogenation or a 96.5% selectivity of EG in di ...[more]

PMID: 33163804

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Project description:The high ethylene selectivity exhibited on the zirconia-activated-carbon bi-support catalyst is investigated by experiment and density functional theory-based (DFT) analysis. This bi-support catalyst systems prepared by the physical mixing method for the tungsten catalyst show a significant increase in ethylene selectivity up to 90% compared to the zirconia single support system (~58%) during the ethanol dehydration reaction. Besides, the optimal percent weight ratio of zirconia to activated carbon, which results in the highest ethanol conversion is 50:50. The DFT-based analysis is used to investigate high ethylene selectivity in the bi-support system. It shows that the WO5/zirconia is the most stable model for the zirconia single-support tungsten catalyst represented by the zirconia (101) facet of the tetrahedral phase. The carbon atoms were added to the WO5/zirconia to model the tungsten catalyst on the bi-support system. The Bader charge analysis is carried out to determine the electron transfer in the catalyst. The bonding between ethylene and the WO5 active site on the catalyst is weakened when the system is bi-support, where the added carbon atoms on the catalyst in the ZrO2 region decrease the ethylene adsorption energy. Thus, the desorption and the selectivity of ethylene are promoted. The decrease in adsorption energy can be explained via the analysis of the projected density of states (PDOS) profiles of atom involving the adsorption. It was found that the added carbon in the ZrO2 region induces the electron transfer from the ethylene molecule to the surface, especially to the ZrO2 region. The depletion of the electron around the ethylene molecule weakens the bonds, thus, promote desorption. Hence, the advantages of using the bi-support system in the tungsten catalyst are that the catalyst exhibit (1) high conversion due to the zirconia support and (2) high ethylene selectivity due to the added carbon promoting the desorption of ethylene via the induction of electron from an ethylene molecule to surface.

Dataset Information

Enhanced Ethylene Glycol Selectivity of CuO-La2O3/ZrO2 Catalyst: The Role of Calcination Temperatures.

Publications

Enhanced Ethylene Glycol Selectivity of CuO-La<sub>2</sub>O<sub>3</sub>/ZrO<sub>2</sub> Catalyst: The Role of Calcination Temperatures.

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