2026-04-18T08:00:28Zhttps://recercat.cat/oai/requestoai:recercat.cat:2072/3597772024-12-20T16:56:43Zcom_2072_300912com_2072_4427col_2072_301309
RECERCAT
author
Ortuño, Manuel A.
author
López, Núria
2019-07-26T13:26:03Z2024-04-23T10:48:57Z
2019-07-26T13:26:03Z2024-04-23T10:48:57Z
2018-05-25
http://hdl.handle.net/2072/359777
https://doi.org/10.1021/acscatal.8b01302
Selective conversion of biomass-derived substrates in
heterogeneous catalysis can be achieved through the functionalization of
nanoparticles with surface modifiers (ligands). However, full understanding
of reaction mechanisms at the atomic level of detail is still
limited. Herein we rely on computational approaches to address this
challenge. We employ Density Functional Theory to understand the
role of phosphine-decorated palladium nanoparticles in the decarbonylation
of fatty acids to produce linear α-olefins. While self-assembled
monolayers of monodentate ligands completely passivate the metal
surface, the flexibility of bidentate counterparts allows the creation of
transient cavities that: (i) enhance selectivity and (ii) prevent catalyst
deactivation. Such detailed insight provided by theory can pave the way
for a rational design of metal−ligand interfaces in biomass upgrading.
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/
Creating Cavities at Palladium−Phosphine Interfaces for Enhanced Selectivity in Heterogeneous Biomass Conversion
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