Hydrogen storage properties of the pseudo binary laves phase (Sc1−xZrx)(Co1−yNiy)2 system

Jonas Ångström; Robert Johansson; Line Holdt Rude; Carsten Gundlach; Ralph H. Scheicher; Rajeev Ahuja; Olle Eriksson; Torben R. Jensen; Martin Sahlberg

doi:10.1016/j.ijhydene.2013.05.053

Hydrogen storage properties of the pseudo binary laves phase (Sc_1−xZr_x)(Co_1−yNi_y)₂ system

Jonas Ångström
, Robert Johansson
, Line Holdt Rude
, Carsten Gundlach
, Ralph H. Scheicher
, Rajeev Ahuja
, Olle Eriksson
, Torben R. Jensen
, Martin Sahlberg

Uppsala University
Aarhus University
MaxLab

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

The (Sc_1−xZr_x)(Co_1−yNi_y)₂-Hz system has been studied using both experimental techniques and ab initio calculations. The material was synthesised through high temperature synthesis and characterised using powder XRD. Hydrogen absorption and desorption was studied in-situ using synchrotron radiation. Maximal storage capacity increased when Co replaced Ni and substitution of Sc for Zr increased the equilibrium pressure. Density functional based calculations reproduce the experimental trends in terms of cell parameters both for the non-hydrogenated systems as well as for the hydrogenated systems, and helped to quantitatively understand the observed hydrogen uptake properties.

Original language	English
Journal	International Journal of Hydrogen Energy
Volume	38
Issue number	23
Pages (from-to)	9772-9778
ISSN	0360-3199
DOIs	https://doi.org/10.1016/j.ijhydene.2013.05.053
Publication status	Published - 2013
Externally published	Yes

Keywords

Laves phase
Metal hydride
Hydrogen storage
In-situ diffraction
Ab initio

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10.1016/j.ijhydene.2013.05.053

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Cite this

@article{1ea8cc7191354fdbae1176e90ec5e6b4,

title = "Hydrogen storage properties of the pseudo binary laves phase (Sc1−xZrx)(Co1−yNiy)2 system",

abstract = "The (Sc1−xZrx)(Co1−yNiy)2-Hz system has been studied using both experimental techniques and ab initio calculations. The material was synthesised through high temperature synthesis and characterised using powder XRD. Hydrogen absorption and desorption was studied in-situ using synchrotron radiation. Maximal storage capacity increased when Co replaced Ni and substitution of Sc for Zr increased the equilibrium pressure. Density functional based calculations reproduce the experimental trends in terms of cell parameters both for the non-hydrogenated systems as well as for the hydrogenated systems, and helped to quantitatively understand the observed hydrogen uptake properties.",

keywords = "Laves phase, Metal hydride, Hydrogen storage, In-situ diffraction, Ab initio",

author = "Jonas {\AA}ngstr{\"o}m and Robert Johansson and Rude, \{Line Holdt\} and Carsten Gundlach and Scheicher, \{Ralph H.\} and Rajeev Ahuja and Olle Eriksson and Jensen, \{Torben R.\} and Martin Sahlberg",

year = "2013",

doi = "10.1016/j.ijhydene.2013.05.053",

language = "English",

volume = "38",

pages = "9772--9778",

journal = "International Journal of Hydrogen Energy",

issn = "0360-3199",

publisher = "Elsevier",

number = "23",

}

TY - JOUR

T1 - Hydrogen storage properties of the pseudo binary laves phase (Sc1−xZrx)(Co1−yNiy)2 system

AU - Ångström, Jonas

AU - Johansson, Robert

AU - Rude, Line Holdt

AU - Gundlach, Carsten

AU - Scheicher, Ralph H.

AU - Ahuja, Rajeev

AU - Eriksson, Olle

AU - Jensen, Torben R.

AU - Sahlberg, Martin

PY - 2013

Y1 - 2013

N2 - The (Sc1−xZrx)(Co1−yNiy)2-Hz system has been studied using both experimental techniques and ab initio calculations. The material was synthesised through high temperature synthesis and characterised using powder XRD. Hydrogen absorption and desorption was studied in-situ using synchrotron radiation. Maximal storage capacity increased when Co replaced Ni and substitution of Sc for Zr increased the equilibrium pressure. Density functional based calculations reproduce the experimental trends in terms of cell parameters both for the non-hydrogenated systems as well as for the hydrogenated systems, and helped to quantitatively understand the observed hydrogen uptake properties.

AB - The (Sc1−xZrx)(Co1−yNiy)2-Hz system has been studied using both experimental techniques and ab initio calculations. The material was synthesised through high temperature synthesis and characterised using powder XRD. Hydrogen absorption and desorption was studied in-situ using synchrotron radiation. Maximal storage capacity increased when Co replaced Ni and substitution of Sc for Zr increased the equilibrium pressure. Density functional based calculations reproduce the experimental trends in terms of cell parameters both for the non-hydrogenated systems as well as for the hydrogenated systems, and helped to quantitatively understand the observed hydrogen uptake properties.

KW - Laves phase

KW - Metal hydride

KW - Hydrogen storage

KW - In-situ diffraction

KW - Ab initio

U2 - 10.1016/j.ijhydene.2013.05.053

DO - 10.1016/j.ijhydene.2013.05.053

M3 - Journal article

SN - 0360-3199

VL - 38

SP - 9772

EP - 9778

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

IS - 23

ER -