2026-04-14T07:19:47Zhttps://recercat.cat/oai/requestoai:recercat.cat:2072/3597782024-12-20T22:47:31Zcom_2072_300912com_2072_4427col_2072_301309
2019-11-01T01:45:05Z
urn:hdl:2072/359778
A Coupled Density Functional Theory−Microkinetic Modeling for the Hydrodeoxygenation of Glycerol to Propylene on MoO3
Rellán-Piñeiro, Marcos
López, Núria
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.
2019-07-26T13:28:34Z
2024-04-23T10:46:26Z
2019-11-01T01:45:05Z
2024-04-23T10:46:26Z
2018-11-01
info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
http://hdl.handle.net/2072/359778
https://doi.org/10.1021/ acssuschemeng.8b02933
eng
info:eu-repo/semantics/openAccess
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