The role of catalysts in the decomposition of phenoxy compounds in coal: A density functional theory study

Liu, Jiangtao; Wang, Ming-Fei; Gao, Zhihua; Zuo, Zhijun; Huang, Wei

doi:10.1016/j.apsusc.2017.09.170

Cited by 6 publications

(1 citation statement)

References 57 publications

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“…However, those theoretical studies focus on the coal pyrolysis [18,19], and the role of catalysts are not considered. Recently, the role of some catalysts (ZnO, γ-Al 2 O 3 , CaO, and MgO) for coal catalytic pyrolysis is studied by using DFT, which C 6 H 5 COOH, C 6 H 5 CHO and C 6 H 5 OCH 3 are selected as the model compounds [20][21][22]. It is found that the catalysts alter the energy barrier and reaction pathway.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

et al. 2019

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Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds (Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the catalyst for pyrolysis process is investigated using density functional theory (DFT). DFT results shows that the highest energy barrier of C6H5COOH pyrolysis is in the following order: Ea(CoO) <Ea(Co3O4) <Ea(no catalyst) <Ea(Co). In general, Co3O4 catalyst accelerates C6H5COOH pyrolysis. Then, the catalytic activity further increases when Co3O4 is reduced to CoO. Finally, Co shows no activity for C6H5COOH pyrolysis due to the reduction of CoO to metallic Co.

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Section: Introductionmentioning

confidence: 99%

Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

et al. 2019

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A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-Al2O3, and CaO models

Cui

Liu

et al. 2018

J Mol Model

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The catalytic pyrolysis pathways of carbonyl compounds in coal were systematically studied using density functional theory (DFT), with benzaldehyde (CHCHO) employed as a coal-based model compound and ZnO, γ-AlO, and CaO as catalysts. The results show that the products of both pyrolysis and catalytic pyrolysis are CH and CO. However, the presence of any of the catalysts changes the reaction pathway and reduces the energy barrier, indicating that these catalysts promote CHCHO decomposition. Graphical abstract The presence of catalysts changes the reaction pathway and the energy barrier decreases in the order Ea (no catalyst)> Ea (CaO)> Ea (γ-AlO)> Ea (ZnO), indicating that these catalysts promote CHCHO decomposition.

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Influence of the valence state change of iron oxidation for pyrolysis by using density functional theory

Zhao

Liu

Liang

et al. 2019

Applied Surface Science

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The role of catalysts in the decomposition of phenoxy compounds in coal: A density functional theory study

Cited by 6 publications

References 57 publications

Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-Al2O3, and CaO models

Influence of the valence state change of iron oxidation for pyrolysis by using density functional theory

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