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Title: Electronic and structural influence of Ni by Pd substitution on the hydrogenation properties of TiNi

Abstract

In Ti (Ni,Pd) compounds, the hydrogen capacity and the stability of their hydrides decreases when Ni is partially substituted by larger in size Pd atoms. To understand this peculiar behaviour, the crystal structure of TiNi{sub 1-x}Pd{sub x}D{sub y} (x=0.1, 0.3 and 0.5) deuterides and the stability of TiNi{sub 1-x}Pd{sub x} (0{<=}x{<=}0.5) intermetallics and their hydrides have been investigated by both neutron diffraction experiments and Density Functional Theory (DFT) calculations. Neutron diffraction shows that at x=0.1 and 0.3, deuterium absorption induces tetragonal distortion in intermetallics sublattice whereas at x=0.5 the cubic symmetry is preserved. The structural properties and the heat of formation of TiNi{sub 1-x}Pd{sub x} (0{<=}x{<=}0.5) intermetallics and their hydrides have been determined by DFT. These results show that Pd substitution increases the stability of the intermetallics and decreases the stability of the hydrides, which confirms the rule of reverse stability. - Graphical abstract: Crystal structure of Ti(Ni,Pd)Hy hydrides in the I4/mmm space group. Highlights: Black-Right-Pointing-Pointer Neutron Diffraction and DFT calculations have been done on TiNi{sub 1-x}Pd{sub x}H{sub y} compounds. Black-Right-Pointing-Pointer Electronic effect of Pd substitution governs the hydrogenation properties in TiNi. Black-Right-Pointing-Pointer The rule of reverse stability in intermetallics/hydrides is observed with Pd substitution. Black-Right-Pointing-Pointer The hydrogen atoms inmore » the I4/mmm structure prefer to occupy the 16n site.« less

Authors:
;  [1];  [1];  [1]
  1. Chimie Metallurgique des Terres Rares, Institut de Chimie et des Materiaux Paris-Est, CNRS, Universite Paris-Est, UMR 7182, 2-8 rue Henri Dunant, F-94320 Thiais (France)
Publication Date:
OSTI Identifier:
22150055
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 198; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION; DENSITY FUNCTIONAL METHOD; DEUTERIDES; ELECTRONIC STRUCTURE; FORMATION HEAT; HYDRIDES; HYDROGEN; HYDROGEN STORAGE; HYDROGENATION; INTERMETALLIC COMPOUNDS; NEUTRON DIFFRACTION; PALLADIUM COMPOUNDS; PHASE TRANSFORMATIONS; SPACE GROUPS; TETRAGONAL LATTICES

Citation Formats

Emami, Hoda, Souques, Raphaeel, Crivello, Jean-Claude, and Cuevas, Fermin. Electronic and structural influence of Ni by Pd substitution on the hydrogenation properties of TiNi. United States: N. p., 2013. Web. doi:10.1016/J.JSSC.2012.11.010.
Emami, Hoda, Souques, Raphaeel, Crivello, Jean-Claude, & Cuevas, Fermin. Electronic and structural influence of Ni by Pd substitution on the hydrogenation properties of TiNi. United States. https://doi.org/10.1016/J.JSSC.2012.11.010
Emami, Hoda, Souques, Raphaeel, Crivello, Jean-Claude, and Cuevas, Fermin. Fri . "Electronic and structural influence of Ni by Pd substitution on the hydrogenation properties of TiNi". United States. https://doi.org/10.1016/J.JSSC.2012.11.010.
@article{osti_22150055,
title = {Electronic and structural influence of Ni by Pd substitution on the hydrogenation properties of TiNi},
author = {Emami, Hoda and Souques, Raphaeel and Crivello, Jean-Claude and Cuevas, Fermin},
abstractNote = {In Ti (Ni,Pd) compounds, the hydrogen capacity and the stability of their hydrides decreases when Ni is partially substituted by larger in size Pd atoms. To understand this peculiar behaviour, the crystal structure of TiNi{sub 1-x}Pd{sub x}D{sub y} (x=0.1, 0.3 and 0.5) deuterides and the stability of TiNi{sub 1-x}Pd{sub x} (0{<=}x{<=}0.5) intermetallics and their hydrides have been investigated by both neutron diffraction experiments and Density Functional Theory (DFT) calculations. Neutron diffraction shows that at x=0.1 and 0.3, deuterium absorption induces tetragonal distortion in intermetallics sublattice whereas at x=0.5 the cubic symmetry is preserved. The structural properties and the heat of formation of TiNi{sub 1-x}Pd{sub x} (0{<=}x{<=}0.5) intermetallics and their hydrides have been determined by DFT. These results show that Pd substitution increases the stability of the intermetallics and decreases the stability of the hydrides, which confirms the rule of reverse stability. - Graphical abstract: Crystal structure of Ti(Ni,Pd)Hy hydrides in the I4/mmm space group. Highlights: Black-Right-Pointing-Pointer Neutron Diffraction and DFT calculations have been done on TiNi{sub 1-x}Pd{sub x}H{sub y} compounds. Black-Right-Pointing-Pointer Electronic effect of Pd substitution governs the hydrogenation properties in TiNi. Black-Right-Pointing-Pointer The rule of reverse stability in intermetallics/hydrides is observed with Pd substitution. Black-Right-Pointing-Pointer The hydrogen atoms in the I4/mmm structure prefer to occupy the 16n site.},
doi = {10.1016/J.JSSC.2012.11.010},
url = {https://www.osti.gov/biblio/22150055}, journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = 198,
place = {United States},
year = {2013},
month = {2}
}