2026-04-17T07:47:47Zhttps://recercat.cat/oai/requestoai:recercat.cat:2072/3597782024-12-20T22:47:31Zcom_2072_300912com_2072_4427col_2072_301309
RECERCAT
author
Rellán-Piñeiro, Marcos
author
López, Núria
2019-07-26T13:28:34Z2024-04-23T10:46:26Z
2019-11-01T01:45:05Z2024-04-23T10:46:26Z
2018-11-01
http://hdl.handle.net/2072/359778
https://doi.org/10.1021/ acssuschemeng.8b02933
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.
eng
L'accés als continguts d'aquest document queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons:http://creativecommons.org/licenses/by-nc-nd/4.0/
A Coupled Density Functional Theory−Microkinetic Modeling for the Hydrodeoxygenation of Glycerol to Propylene on MoO3
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion
URL
https://recercat.cat/bitstream/2072/359778/5/acssuschemeng.8b02933.pdf
File
MD5
3cf52ea89701889380b2d9e02c619e3d
1937766
application/pdf
acssuschemeng.8b02933.pdf
URL
https://recercat.cat/bitstream/2072/359778/1/acssuschemeng.8b02933.pdf.txt
File
MD5
0ce2dce7e920e596dfde8fb07ca50331
56634
text/plain
acssuschemeng.8b02933.pdf.txt