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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Autores principales:	Emanuele Grifoni, GiovanniMaria Piccini, Johannes A. Lercher, Vassiliki-Alexandra Glezakou, Roger Rousseau, Michele Parrinello
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	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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Confinement effects and acid strength in zeolites

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