A Coupled Density Functional Theory–Microkinetic Modeling for the Hydrodeoxygenation of Glycerol to Propylene on MoO3,ACS Sustainable Chemistry & Engineering

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A Coupled Density Functional Theory–Microkinetic Modeling for the Hydrodeoxygenation of Glycerol to Propylene on MoO3
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2018-11-01 00:00:00 , DOI: 10.1021/acssuschemeng.8b02933
Marcos Rellán-Piñeiro ₁ , Núria López ₁

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The production of propylene from renewable resources might be relevant to provide this compound in a scenario of scarcity due to the use of shale gas as a raw material. In the present, work we provide a full density functional theory description of the reaction network that drives the hydrodeoxygenation of glycerol on molybdenum oxide. From these results, a microkinetic model is built that allows the analysis of the most common routes and the potential bottlenecks compromising the activity and selectivity of the process. With this integrated scheme, we have found that the reaction proceeds mainly through the formation of hydroxypropanal, propanal, and 1-propanol, and the reaction order for hydrogen is close to 1. Our work paves the way toward the evaluation of complex reaction networks for the study of biomass compounds.

中文翻译：

耦合密度泛函理论的MoO ₃上甘油加氢脱氧为丙烯的微动力学模型

在由于使用页岩气作为原料而出现稀缺的情况下，由可再生资源生产丙烯可能与提供这种化合物有关。在目前的工作中，我们提供了驱动甘油在氧化钼上加氢脱氧的反应网络的全密度泛函理论描述。根据这些结果，建立了一个微动力学模型，该模型可以分析最常见的路线和潜在的瓶颈，从而损害该过程的活性和选择性。通过这种集成方案，我们发现反应主要通过羟基丙醛，丙醛和1-丙醇的形成进行，氢的反应顺序接近1。我们的工作为评估复杂的反应网络铺平了道路。生物质化合物的研究。

更新日期：2018-11-01

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