RT Journal Article
T1 Computational Mechanism of Methyl Levulinate Conversion to γ-Valerolactone on UiO-66 Metal Organic Frameworks
A1 Ortuño Maqueda, Manuel Ángel
A1 Rellán Piñeiro, Marcos
A1 Luque, Rafael
K1 Density functional theory (DFT)
K1 Metal organic framework (MOF)
K1 Catalyst design
K1 Biomass valorization
K1 Catalytic transfer hydrogenation (CTH)
AB Metal–organic frameworks (MOFs) are gaining importance in the field of biomass conversion and valorization due to their porosity, well-defined active sites, and broad tunability. But for a proper catalyst design, we first need detailed insight of the system at the atomic level. Herein, we present the reaction mechanism of methyl levulinate to γ-valerolactone on Zr-based UiO-66 by means of periodic density functional theory (DFT). We demonstrate the role of Zr-based nodes in the catalytic transfer hydrogenation (CTH) and cyclization steps. From there, we perform a computational screening to reveal key catalyst modifications to improve the process, such as node doping and linker exchange
PB ACS Publications
SN 2168-0485
YR 2022
FD 2022
LK http://hdl.handle.net/10347/29211
UL http://hdl.handle.net/10347/29211
LA eng
NO ACS Sustainable Chem. Eng. 2022, 10, 11, 3567–3573
NO This work has received financial support from the Beatriu de Pinós postdoctoral program of the Government of Catalonia’s Secretariat for Universities and Research (2017-BP-00039), MINECO (under project PID2020-119116RA-I00), Xunta Distinguished Researcher program (ED431H 2020/21), the Xunta de Galicia (Centro singular de investigación de Galicia accreditation 2019-2022, ED431G 2019/03), and the European Union (European Regional Development Fund - ERDF). R.L. gratefully acknowledges funding from MINECO under project PID2019-109953GB-I00
DS Minerva
RD 26 abr 2026