High pressure study of sodium trihydride

Tomas  Marqueno; Mikhail A. Kuzovnikov; Israel Osmond; Philip  Dalladay-Simpson; Andreas Hermann; Ross T. Howie; Miriam Pena Alvarez

doi:10.3389/fchem.2023.1306495

High pressure study of sodium trihydride

Tomas Marqueno, Mikhail A. Kuzovnikov, Israel Osmond, Philip Dalladay-Simpson, Andreas Hermann, Ross T. Howie, Miriam Pena Alvarez^*

^*Corresponding author for this work

School of Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

Abstract

The reactivity between NaH and H2 has been investigated through a series of high-temperature experiments up to pressures of 78 GPa in diamond anvil cells combined with first principles calculations. Powder X-ray diffraction measurements show that heating NaH in an excess of H2 to temperatures around 2000 K above 27 GPa yields sodium trihydride (NaH3), which adopts an orthorhombic structure (space group Cmcm). Raman spectroscopy measurements indicate that NaH3 hosts quasi-molecular hydrogen (Hδ−2) within a NaH lattice, with the Hδ−2 stretching mode downshifted compared to pure H2 (Δν ∼−120 cm−1 at 50 GPa). NaH3 is stable under room temperature compression to at least 78 GPa, and exhibits remarkable P-T stability, decomposing at pressures below 18 GPa. Contrary to previous experimental and theoretical studies, heating NaH (or NaH3) in excess H2 between 27 and 75 GPa does not promote further hydrogenation to form sodium polyhydrides other than NaH3.

Original language	English
Article number	1306495
Pages (from-to)	1-8
Number of pages	8
Journal	Frontiers in chemistry
Volume	11
DOIs	https://doi.org/10.3389/fchem.2023.1306495
Publication status	Published - 9 Jan 2024

Keywords / Materials (for Non-textual outputs)

hydrides
sodium
high pressure
X-ray diffraction
Raman
density functional calculations

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10.3389/fchem.2023.1306495Licence: Creative Commons: Attribution (CC-BY)

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MetIOne: The Metallization Conditions Of Element One
Pena Alvarez, M. (Researcher)
1/11/20 → 31/10/25
Project: Research
Planetary Original Diagnostics at Extreme Conditions with Raman Spectroscopy
Pena Alvarez, M. (Principal Investigator)
1/02/21 → 31/01/25
Project: Research

Cite this

@article{2af7586277bf4453887d57a9f9873b07,

title = "High pressure study of sodium trihydride",

abstract = "The reactivity between NaH and H2 has been investigated through a series of high-temperature experiments up to pressures of 78 GPa in diamond anvil cells combined with first principles calculations. Powder X-ray diffraction measurements show that heating NaH in an excess of H2 to temperatures around 2000 K above 27 GPa yields sodium trihydride (NaH3), which adopts an orthorhombic structure (space group Cmcm). Raman spectroscopy measurements indicate that NaH3 hosts quasi-molecular hydrogen (Hδ−2) within a NaH lattice, with the Hδ−2 stretching mode downshifted compared to pure H2 (Δν ∼−120 cm−1 at 50 GPa). NaH3 is stable under room temperature compression to at least 78 GPa, and exhibits remarkable P-T stability, decomposing at pressures below 18 GPa. Contrary to previous experimental and theoretical studies, heating NaH (or NaH3) in excess H2 between 27 and 75 GPa does not promote further hydrogenation to form sodium polyhydrides other than NaH3.",

keywords = "hydrides, sodium, high pressure, X-ray diffraction, Raman, density functional calculations",

author = "Tomas Marqueno and Kuzovnikov, {Mikhail A.} and Israel Osmond and Philip Dalladay-Simpson and Andreas Hermann and Howie, {Ross T.} and {Pena Alvarez}, Miriam",

note = "Funding Information: We thank Prof. M. McMahon for lending us the glove box of his laboratory to prepare the samples. We also thank beamline P02.2 at PETRA-III, DESY, Hamburg, Germany for the use of their facilities (proposal I-20221042) as well as beamline scientists Nico Giordano, Konstantin Glazyrin and Hanns-Peter Lierman for their help during the experiments. We would also like to acknowledge beamline 13 IDD–GSECARS in the Advance Photon Source (APS) at the Argonne National Laboratory, Illinois, United States, for granting us beamtime (experiments ID 266009, 216253, 208124, and 179388). Beamline scientists Stella Chariton and Vitali Prakapenka are also thanked for their help. We also would like to acknowledge Jack Binns for his help during data analysis and Prof. Eugene Gregoryanz for facilitating the equipment for the experiments. Computational resources provided by the UK{\textquoteright}s National Supercomputer Service through the United Kingdom Car-Parrinello HEC consortium (EP/X035891/1) and by the United Kingdom Materials and Molecular Modelling Hub (EP/P020194) are gratefully acknowledged. Funding Information: The author(s) declare financial support was received for the research, authorship, and/or publication of this article. MP-A acknowledges the support of the UKRI Future Leaders Fellowship Mrc-Mr/T043733/1. RH acknowledges that the project has received funding from the European Research Council (ERC) under the European Union{\textquoteright}s Horizon 2020 Research and Innovation program (Grant Agreement No. 948895). Publisher Copyright: Copyright {\textcopyright} 2024 Marque{\~n}o, Kuzovnikov, Osmond, Dalladay-Simpson, Hermann, Howie and Pe{\~n}a-Alvarez.",

year = "2024",

month = jan,

day = "9",

doi = "10.3389/fchem.2023.1306495",

language = "English",

volume = "11",

pages = "1--8",

journal = "Frontiers in chemistry",

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AU - Marqueno, Tomas

AU - Kuzovnikov, Mikhail A.

AU - Osmond, Israel

AU - Dalladay-Simpson, Philip

AU - Hermann, Andreas

AU - Howie, Ross T.

AU - Pena Alvarez, Miriam

N1 - Funding Information: We thank Prof. M. McMahon for lending us the glove box of his laboratory to prepare the samples. We also thank beamline P02.2 at PETRA-III, DESY, Hamburg, Germany for the use of their facilities (proposal I-20221042) as well as beamline scientists Nico Giordano, Konstantin Glazyrin and Hanns-Peter Lierman for their help during the experiments. We would also like to acknowledge beamline 13 IDD–GSECARS in the Advance Photon Source (APS) at the Argonne National Laboratory, Illinois, United States, for granting us beamtime (experiments ID 266009, 216253, 208124, and 179388). Beamline scientists Stella Chariton and Vitali Prakapenka are also thanked for their help. We also would like to acknowledge Jack Binns for his help during data analysis and Prof. Eugene Gregoryanz for facilitating the equipment for the experiments. Computational resources provided by the UK’s National Supercomputer Service through the United Kingdom Car-Parrinello HEC consortium (EP/X035891/1) and by the United Kingdom Materials and Molecular Modelling Hub (EP/P020194) are gratefully acknowledged. Funding Information: The author(s) declare financial support was received for the research, authorship, and/or publication of this article. MP-A acknowledges the support of the UKRI Future Leaders Fellowship Mrc-Mr/T043733/1. RH acknowledges that the project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation program (Grant Agreement No. 948895). Publisher Copyright: Copyright © 2024 Marqueño, Kuzovnikov, Osmond, Dalladay-Simpson, Hermann, Howie and Peña-Alvarez.

PY - 2024/1/9

Y1 - 2024/1/9

N2 - The reactivity between NaH and H2 has been investigated through a series of high-temperature experiments up to pressures of 78 GPa in diamond anvil cells combined with first principles calculations. Powder X-ray diffraction measurements show that heating NaH in an excess of H2 to temperatures around 2000 K above 27 GPa yields sodium trihydride (NaH3), which adopts an orthorhombic structure (space group Cmcm). Raman spectroscopy measurements indicate that NaH3 hosts quasi-molecular hydrogen (Hδ−2) within a NaH lattice, with the Hδ−2 stretching mode downshifted compared to pure H2 (Δν ∼−120 cm−1 at 50 GPa). NaH3 is stable under room temperature compression to at least 78 GPa, and exhibits remarkable P-T stability, decomposing at pressures below 18 GPa. Contrary to previous experimental and theoretical studies, heating NaH (or NaH3) in excess H2 between 27 and 75 GPa does not promote further hydrogenation to form sodium polyhydrides other than NaH3.

AB - The reactivity between NaH and H2 has been investigated through a series of high-temperature experiments up to pressures of 78 GPa in diamond anvil cells combined with first principles calculations. Powder X-ray diffraction measurements show that heating NaH in an excess of H2 to temperatures around 2000 K above 27 GPa yields sodium trihydride (NaH3), which adopts an orthorhombic structure (space group Cmcm). Raman spectroscopy measurements indicate that NaH3 hosts quasi-molecular hydrogen (Hδ−2) within a NaH lattice, with the Hδ−2 stretching mode downshifted compared to pure H2 (Δν ∼−120 cm−1 at 50 GPa). NaH3 is stable under room temperature compression to at least 78 GPa, and exhibits remarkable P-T stability, decomposing at pressures below 18 GPa. Contrary to previous experimental and theoretical studies, heating NaH (or NaH3) in excess H2 between 27 and 75 GPa does not promote further hydrogenation to form sodium polyhydrides other than NaH3.

KW - hydrides

KW - sodium

KW - high pressure

KW - X-ray diffraction

KW - Raman

KW - density functional calculations

U2 - 10.3389/fchem.2023.1306495

DO - 10.3389/fchem.2023.1306495

M3 - Article

SN - 2296-2646

VL - 11

SP - 1

EP - 8

JO - Frontiers in chemistry

JF - Frontiers in chemistry

M1 - 1306495

ER -

High pressure study of sodium trihydride

Abstract

Keywords / Materials (for Non-textual outputs)

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MetIOne: The Metallization Conditions Of Element One

Planetary Original Diagnostics at Extreme Conditions with Raman Spectroscopy

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