Hydrogen induced structural phase transformation in ScNiSn-based intermetallic hydride characterized by experimental and computational studies

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10468605" target="_blank" >RIV/00216208:11320/23:10468605 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=bTEzU9iGVa" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=bTEzU9iGVa</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.actamat.2022.118549" target="_blank" >10.1016/j.actamat.2022.118549</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Hydrogen induced structural phase transformation in ScNiSn-based intermetallic hydride characterized by experimental and computational studies

Popis výsledku v původním jazyce

Understanding an interrelation between the structure, chemical composition and hydrogenation properties of intermetallic hydrides is crucial for the improvement of their hydrogen storage performance. Ability to form the hydrides and to tune the thermodynamics and kinetics of their interaction with hydrogen is related to their chemical composition. Some features of the metal-hydrogen interactions remain however poorly studied, including chemistry of Sc-containing hydrides. ZrNiAl-type ScNiSn-based intermetallic hydride has been probed in the present work using a broad range of experimental techniques including Synchrotron and Neutron Powder Diffraction, 119Sn Mo center dot essbauer Spectroscopy, hydrogenation at pressures reaching several kbar H2 and hydrogen Thermal Desorption Spectroscopy studies. Computational DFT calculations have been furthermore performed. This allowed to establish the mechanism of the phase-structural transformation and electronic structure changes causing a unique contraction of the metal lattice of intermetallic alloy and the formation of the ...H-Ni-H-Ni... chains in the structure with H atoms carrying a partial negative charge. Such hydrogen absorption accompanied by a formation of a covalent Ni-H bonding and causing an unusual behavior contracts to the conventionally observed bonding mechanism of hydrogen in metals as based on the metallic bonding frequently accompanied by a jumping diffusion movement of the inserted H atoms - in contrast to the directional Metal-Hydrogen bonding observed in the present work. At high applied pressures ScNiSnH0.83 orthorhombic TiNiSi type hydride is formed with H atoms filling Sc3Ni tetrahedra. Finally, this study shows that scandium closely resembles the behavior of the heavy rare earth metal holmium.

Název v anglickém jazyce

Hydrogen induced structural phase transformation in ScNiSn-based intermetallic hydride characterized by experimental and computational studies

Popis výsledku anglicky

Understanding an interrelation between the structure, chemical composition and hydrogenation properties of intermetallic hydrides is crucial for the improvement of their hydrogen storage performance. Ability to form the hydrides and to tune the thermodynamics and kinetics of their interaction with hydrogen is related to their chemical composition. Some features of the metal-hydrogen interactions remain however poorly studied, including chemistry of Sc-containing hydrides. ZrNiAl-type ScNiSn-based intermetallic hydride has been probed in the present work using a broad range of experimental techniques including Synchrotron and Neutron Powder Diffraction, 119Sn Mo center dot essbauer Spectroscopy, hydrogenation at pressures reaching several kbar H2 and hydrogen Thermal Desorption Spectroscopy studies. Computational DFT calculations have been furthermore performed. This allowed to establish the mechanism of the phase-structural transformation and electronic structure changes causing a unique contraction of the metal lattice of intermetallic alloy and the formation of the ...H-Ni-H-Ni... chains in the structure with H atoms carrying a partial negative charge. Such hydrogen absorption accompanied by a formation of a covalent Ni-H bonding and causing an unusual behavior contracts to the conventionally observed bonding mechanism of hydrogen in metals as based on the metallic bonding frequently accompanied by a jumping diffusion movement of the inserted H atoms - in contrast to the directional Metal-Hydrogen bonding observed in the present work. At high applied pressures ScNiSnH0.83 orthorhombic TiNiSi type hydride is formed with H atoms filling Sc3Ni tetrahedra. Finally, this study shows that scandium closely resembles the behavior of the heavy rare earth metal holmium.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Acta Materialia

ISSN

1359-6454

e-ISSN

1873-2453

Svazek periodika

244

Číslo periodika v rámci svazku

leden

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

118549

Kód UT WoS článku

000976999900001

EID výsledku v databázi Scopus

2-s2.0-85142858929