Multiscale Modeling as a Tool for the Prediction of Catalytic Performances: The Case of <i>n</i>-Heptane Hydroconversion in a Large-Pore Zeolite

Schweitzer, Jean‐Marc; Rey, Jérôme; Bignaud, Charles; Raybaud, Pascal; Moscovici-Mirande, Maïlys; Portejoie, Frédéric; James, Christophe; Bouchy, Christophe; Chizallet, Céline

doi:10.1021/acscatal.1c04707

Cited by 23 publications

(30 citation statements)

References 65 publications

(116 reference statements)

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“…The cracking of linear paraffin and monobranched isomers could only bring a small yield of branched products, leading to a large value of N/I. Due to the small number of multibranched isomers and the high N/I values of the products, the contribution of multibranched isomers as the reactant of the cracking reaction was omitted to simplify the reaction network. ,, The initial linear paraffin and its monobranched isomers accounted for the vast majority, and it is possible for them to directly crack into small fragments through the PCP or β-scission mechanism. As the reactant, the initial n -paraffin and its monobranched isomers mainly contributed to the cracking reaction at low substrate conversion.…”

Section: Resultsmentioning

confidence: 99%

Four-Carbon Segmented Discrete Hydrocracking of Long-Chain Paraffins in MTT Channels Following a Pore-Mouth Mechanism

et al. 2022

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Hydrocracking of long-chain paraffins is a key process in petroleum refining. A fundamental understanding of the reaction on the bifunctional catalyst is of great importance for controllable cracking. In this work, a mechanism study on the hydrocracking of long-chain paraffins catalyzed by Pt/ZSM-23 has been carried out. The distribution and accessibility of acid sites on MTT channels are purposefully adjusted. Based on reasonable simplification, the reaction data are analyzed to reveal the shape selectivity, reaction path, and catalytic mechanism. The applicability of the pore-mouth mechanism in this system has been carefully verified by experiments. Both protonated cyclopropane (PCP) and β-scission paths occurred simultaneously at the pore mouths, accounting for 60 and 40%, respectively. The proportions of PCP and β-scission paths with different chain lengths inserted in the pore are quantitatively calculated, which are multimodal. Shape selectivity of the teardrop-shaped MTT skeletal structure is investigated by the joint experimental−theoretical method. The insertion of the paraffin chain in the MTT channel is discretely segmented by integral multiples of four sequential carbon atoms starting at one end of the chain, which is followed by cracking through the mixed PCP and β-scission paths at pore mouths.

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Section: Resultsmentioning

confidence: 99%

Four-Carbon Segmented Discrete Hydrocracking of Long-Chain Paraffins in MTT Channels Following a Pore-Mouth Mechanism

et al. 2022

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“…Recently, this theoretical approach has been applied to investigate the isomerization of alkene in the cracking process of linear hydrocarbons within zeolites. 16,21,22 In this contribution, the positional and skeletal isomerization processes of cyclohexene aided by the BAS were investigated. First, unconstrained AIMD simulations for one cyclohexene molecule and one 1-methylcyclopentene molecule in the vicinity of the BAS within the H-BEA zeolite have been performed to study their structural stability and preferred orientation.…”

Section: Introductionmentioning

confidence: 99%

“…Recently, this theoretical approach has been applied to investigate the isomerization of alkene in the cracking process of linear hydrocarbons within zeolites. 16,21,22…”

Section: Introductionmentioning

confidence: 99%

Mechanistic insights into positional and skeletal isomerization of cyclohexene in the H-BEA zeolite

Liu

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

“…Schweitzer et al reported a predictive multiscale single-event microkinetic model based on the data obtained by density functional theory (DFT) calculation for n -heptane hydroconversion in large-pore zeolites. 33 Losch et al show that the structure of the ZSM-5 zeolite has an important effect on the diffusion of molecules in the zeolite framework. 34…”

Section: Introductionmentioning

confidence: 99%

Effect of ZSM-5 zeolite porosity on catalytic cracking ofn-heptane

Pour

Mohammadi

2022

New J. Chem.

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Multiscale Modeling as a Tool for the Prediction of Catalytic Performances: The Case of n-Heptane Hydroconversion in a Large-Pore Zeolite

Cited by 23 publications

References 65 publications

Four-Carbon Segmented Discrete Hydrocracking of Long-Chain Paraffins in MTT Channels Following a Pore-Mouth Mechanism

Four-Carbon Segmented Discrete Hydrocracking of Long-Chain Paraffins in MTT Channels Following a Pore-Mouth Mechanism

Mechanistic insights into positional and skeletal isomerization of cyclohexene in the H-BEA zeolite

Effect of ZSM-5 zeolite porosity on catalytic cracking ofn-heptane

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