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http://hdl.handle.net/2445/182413
Title: | Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion |
Author: | Alonso, Gerard López Marne, Estefanía Huarte Larrañaga, Fermín Sayós Ortega, Ramón Prats Garcia, Hèctor Gamallo Belmonte, Pablo |
Keywords: | Zeolites Catàlisi heterogènia Metalls de transició Zeolites Heterogeneus catalysis Transition metals |
Issue Date: | 29-Oct-2021 |
Publisher: | Elsevier |
Abstract: | Zeolite-supported single-atom catalysts (SACs) have emerged as a novel class of cheap and tuneable catalysts that can exhibit high activity, selectivity and stability. In this work, we conduct an extensive screening by means of density functional theory calculations to determine the usefulness of 3d, 4d and 5d transition metal (TM) SACs-supported in MFItype Silicalite-1 zeolite for CO2 conversion. Two reaction mechanisms are considered, namely the redox −direct CO2 dissociation− and associative −hydrogen-assisted CO2 dissociation− mechanisms. Early TM SACs exhibit the lowest energy barriers, which follow the redox mechanism. These energy barriers raise when going right in the periodic table up to group 10, where they become prohibitive and the associative mechanism should dominate. By also considering their resistance to aggregation, we support the use of Sc, Y, La, Ru, Rh, Ni, Pd and Pt as potentially active and stable catalysts for CO2 conversion, given their low energy barriers and strong interaction with the zeolite framework. |
Note: | Reproducció del document publicat a: https://doi.org/10.1016/j.jcou.2021.101777 |
It is part of: | Journal of CO2 Utilization, 2021, vol. 54, num. 101777 |
URI: | http://hdl.handle.net/2445/182413 |
Related resource: | https://doi.org/10.1016/j.jcou.2021.101777 |
ISSN: | 2212-9820 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) |
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