Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure

Abstract Studies of the structure of hydroxides under pressure using neutron diffraction reveal that the high concentration of hydrogen is distributed in a disordered network. The disorder in the hydrogen-bond network and possible phase transitions are reported to occur at pressures within the range...

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Autores principales:	Romain Dupuis, Jorge S. Dolado, Magali Benoit, Jose Surga, Andrés Ayuela
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/0ecf1933ae294f468ebe2c4fc3bdca7e
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spelling	oai:doaj.org-article:0ecf1933ae294f468ebe2c4fc3bdca7e2021-12-02T12:32:07ZQuantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure10.1038/s41598-017-04080-22045-2322https://doaj.org/article/0ecf1933ae294f468ebe2c4fc3bdca7e2017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-04080-2https://doaj.org/toc/2045-2322Abstract Studies of the structure of hydroxides under pressure using neutron diffraction reveal that the high concentration of hydrogen is distributed in a disordered network. The disorder in the hydrogen-bond network and possible phase transitions are reported to occur at pressures within the range accessible to experiments for layered calcium hydroxides, which are considered to be exemplary prototype materials. In this study, the static and dynamical properties of these layered hydroxides are investigated using a quantum approach describing nuclear motion, shown herein to be required particularly when studying diffusion processes involving light hydrogen atoms. The effect of high-pressure on the disordered hydrogen-bond network shows that the protons tunnel back and forth across the barriers between three potential minima around the oxygen atoms. At higher pressures the structure has quasi two-dimensional layers of hydrogen atoms, such that at low temperatures this causes the barrier crossing of the hydrogen to be significantly rarefied. Furthermore, for moderate values of both temperature and pressure this process occurs less often than the usual mechanism of proton transport via vacancies, limiting global proton diffusion within layers at high pressure.Romain DupuisJorge S. DoladoMagali BenoitJose SurgaAndrés AyuelaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Romain Dupuis Jorge S. Dolado Magali Benoit Jose Surga Andrés Ayuela Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure
description	Abstract Studies of the structure of hydroxides under pressure using neutron diffraction reveal that the high concentration of hydrogen is distributed in a disordered network. The disorder in the hydrogen-bond network and possible phase transitions are reported to occur at pressures within the range accessible to experiments for layered calcium hydroxides, which are considered to be exemplary prototype materials. In this study, the static and dynamical properties of these layered hydroxides are investigated using a quantum approach describing nuclear motion, shown herein to be required particularly when studying diffusion processes involving light hydrogen atoms. The effect of high-pressure on the disordered hydrogen-bond network shows that the protons tunnel back and forth across the barriers between three potential minima around the oxygen atoms. At higher pressures the structure has quasi two-dimensional layers of hydrogen atoms, such that at low temperatures this causes the barrier crossing of the hydrogen to be significantly rarefied. Furthermore, for moderate values of both temperature and pressure this process occurs less often than the usual mechanism of proton transport via vacancies, limiting global proton diffusion within layers at high pressure.
format	article
author	Romain Dupuis Jorge S. Dolado Magali Benoit Jose Surga Andrés Ayuela
author_facet	Romain Dupuis Jorge S. Dolado Magali Benoit Jose Surga Andrés Ayuela
author_sort	Romain Dupuis
title	Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure
title_short	Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure
title_full	Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure
title_fullStr	Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure
title_full_unstemmed	Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure
title_sort	quantum nuclear dynamics of protons within layered hydroxides at high pressure
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/0ecf1933ae294f468ebe2c4fc3bdca7e
work_keys_str_mv	AT romaindupuis quantumnucleardynamicsofprotonswithinlayeredhydroxidesathighpressure AT jorgesdolado quantumnucleardynamicsofprotonswithinlayeredhydroxidesathighpressure AT magalibenoit quantumnucleardynamicsofprotonswithinlayeredhydroxidesathighpressure AT josesurga quantumnucleardynamicsofprotonswithinlayeredhydroxidesathighpressure AT andresayuela quantumnucleardynamicsofprotonswithinlayeredhydroxidesathighpressure
_version_	1718394140230680576

Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure

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