Confinement effects and acid strength in zeolites

Confinement effects and acid strength in zeolites

The structure of water around Brønsted acid sites in zeolites is shown to influence their catalytic activity. Here the authors shed light on confinement effects in different pores zeolites/water interfaces acidic strength by means of ab-initio molecular dynamics and enhanced sampling metadynamics te...

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Auteurs principaux: Emanuele Grifoni, GiovanniMaria Piccini, Johannes A. Lercher, Vassiliki-Alexandra Glezakou, Roger Rousseau, Michele Parrinello
Format: article
Langue:EN
Publié: Nature Portfolio 2021
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Accès en ligne:https://doaj.org/article/3e37a90b75ce41f8a34b37b8cc195e57
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spelling oai:doaj.org-article:3e37a90b75ce41f8a34b37b8cc195e572021-12-02T14:35:39ZConfinement effects and acid strength in zeolites10.1038/s41467-021-22936-02041-1723https://doaj.org/article/3e37a90b75ce41f8a34b37b8cc195e572021-05-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-22936-0https://doaj.org/toc/2041-1723The structure of water around Brønsted acid sites in zeolites is shown to influence their catalytic activity. Here the authors shed light on confinement effects in different pores zeolites/water interfaces acidic strength by means of ab-initio molecular dynamics and enhanced sampling metadynamics techniques.Emanuele GrifoniGiovanniMaria PicciniJohannes A. LercherVassiliki-Alexandra GlezakouRoger RousseauMichele ParrinelloNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-9 (2021)
institution DOAJ
collection DOAJ
language EN
topic Science
Q
spellingShingle Science
Q
Emanuele Grifoni
GiovanniMaria Piccini
Johannes A. Lercher
Vassiliki-Alexandra Glezakou
Roger Rousseau
Michele Parrinello
Confinement effects and acid strength in zeolites
description The structure of water around Brønsted acid sites in zeolites is shown to influence their catalytic activity. Here the authors shed light on confinement effects in different pores zeolites/water interfaces acidic strength by means of ab-initio molecular dynamics and enhanced sampling metadynamics techniques.
format article
author Emanuele Grifoni
GiovanniMaria Piccini
Johannes A. Lercher
Vassiliki-Alexandra Glezakou
Roger Rousseau
Michele Parrinello
author_facet Emanuele Grifoni
GiovanniMaria Piccini
Johannes A. Lercher
Vassiliki-Alexandra Glezakou
Roger Rousseau
Michele Parrinello
author_sort Emanuele Grifoni
title Confinement effects and acid strength in zeolites
title_short Confinement effects and acid strength in zeolites
title_full Confinement effects and acid strength in zeolites
title_fullStr Confinement effects and acid strength in zeolites
title_full_unstemmed Confinement effects and acid strength in zeolites
title_sort confinement effects and acid strength in zeolites
publisher Nature Portfolio
publishDate 2021
url https://doaj.org/article/3e37a90b75ce41f8a34b37b8cc195e57
work_keys_str_mv AT emanuelegrifoni confinementeffectsandacidstrengthinzeolites
AT giovannimariapiccini confinementeffectsandacidstrengthinzeolites
AT johannesalercher confinementeffectsandacidstrengthinzeolites
AT vassilikialexandraglezakou confinementeffectsandacidstrengthinzeolites
AT rogerrousseau confinementeffectsandacidstrengthinzeolites
AT micheleparrinello confinementeffectsandacidstrengthinzeolites
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