Microkinetic modeling of the hydrogenolysis of glycerol in water over Pt/Fe3O4 catalyst

IF 5.2 2区化学 Q1 CHEMISTRY, APPLIED

Catalysis Today Pub Date : 2025-05-23 DOI:10.1016/j.cattod.2025.115383

Vitor Gonçalves Benigno , André Von-Held Soares , Fernando Cunha Peixoto , Fabio Barboza Passos

引用次数: 0

Abstract

A mechanism for the hydrogenolysis of glycerol over Pt-Fe/Al₂O₃ was proposed without choosing any elementary step as rate-determining or assuming thermodynamic equilibrium for any species. The developed model provided an adequate statistical fit for the concentrations of glycerol, acetol, 1,2-propanediol, ethylene glycol, and 1-propanol, exhibiting low fundamental variance and satisfactory agreement with the experimental data. Additionally, the model effectively tracked the concentration of surface intermediates, which tended to pseudo steady state behavior.

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Pt/Fe3O4催化剂下甘油在水中氢解的微动力学模拟

提出了一种甘油在Pt-Fe/Al₂O₃上氢解的机理，而不选择任何基本步骤作为速率决定步骤或假设任何物种的热力学平衡。所建立的模型对甘油、乙醇、1,2-丙二醇、乙二醇和1-丙醇的浓度具有良好的统计拟合性，基本方差低，与实验数据吻合良好。此外，该模型有效地跟踪了表面中间体的浓度，其倾向于伪稳态行为。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Catalysis Today 化学-工程：化工

CiteScore

11.50

自引率

3.80%

发文量

573

审稿时长

2.9 months

期刊介绍： Catalysis Today focuses on the rapid publication of original invited papers devoted to currently important topics in catalysis and related subjects. The journal only publishes special issues (Proposing a Catalysis Today Special Issue), each of which is supervised by Guest Editors who recruit individual papers and oversee the peer review process. Catalysis Today offers researchers in the field of catalysis in-depth overviews of topical issues. Both fundamental and applied aspects of catalysis are covered. Subjects such as catalysis of immobilized organometallic and biocatalytic systems are welcome. Subjects related to catalysis such as experimental techniques, adsorption, process technology, synthesis, in situ characterization, computational, theoretical modeling, imaging and others are included if there is a clear relationship to catalysis.