Influence of Defects on the Stability and Hydrogen-Sorption Behavior of Mg-Based Hydrides

Jasmina Grbović Novaković, Nikola Novaković, Sandra Kurko, Sanja Milošević Govedarović, Tijana Pantić, Bojana Paskaš Mamula, Katarina Batalović, Jana Radaković, Jelena Rmuš, M. Shelyapina, Nataliya Skryabina, Patricia de Rango, Daniel Fruchart

Результат исследований: Научные публикации в периодических изданияхОбзорная статья

1 цитирование (Scopus)

Выдержка

This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser.

Язык оригиналаанглийский
Страницы (с-по)1216-1247
Число страниц32
ЖурналChemPhysChem
Том20
Номер выпуска10
Ранняя дата в режиме онлайн17 апр 2019
DOI
СостояниеОпубликовано - 16 мая 2019

Отпечаток

Hydrides
sorption
hydrides
Sorption
Hydrogen
Defects
defects
hydrogen
Kinetics
Hydrogenation
Metals
kinetics
hydrogenation
Dehydrogenation
Ion bombardment
Forging
forging
dehydrogenation
ion irradiation
Equal channel angular pressing

Предметные области Scopus

  • Физика и астрономия (все)
  • Химия (все)
  • Материаловедение (все)
  • Атомная и молекулярная физика и оптика
  • Физическая и теоретическая химия

Цитировать

Grbović Novaković, J., Novaković, N., Kurko, S., Milošević Govedarović, S., Pantić, T., Paskaš Mamula, B., ... Fruchart, D. (2019). Influence of Defects on the Stability and Hydrogen-Sorption Behavior of Mg-Based Hydrides. ChemPhysChem, 20(10), 1216-1247. https://doi.org/10.1002/cphc.201801125
Grbović Novaković, Jasmina ; Novaković, Nikola ; Kurko, Sandra ; Milošević Govedarović, Sanja ; Pantić, Tijana ; Paskaš Mamula, Bojana ; Batalović, Katarina ; Radaković, Jana ; Rmuš, Jelena ; Shelyapina, M. ; Skryabina, Nataliya ; Rango, Patricia de ; Fruchart, Daniel. / Influence of Defects on the Stability and Hydrogen-Sorption Behavior of Mg-Based Hydrides. В: ChemPhysChem. 2019 ; Том 20, № 10. стр. 1216-1247.
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abstract = "This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser.",
keywords = "ab initio calculations, energy conversion, hydrides, hydrogen energy, materials science, THIN-FILMS, AB-INITIO, X-RAY-DIFFRACTION, 1ST PRINCIPLES, MAGNESIUM HYDRIDE, STORAGE PROPERTIES, SEVERE PLASTIC-DEFORMATION, DENSITY-FUNCTIONAL THEORY, DESORPTION PROPERTIES, ELECTRONIC-STRUCTURE",
author = "{Grbović Novaković}, Jasmina and Nikola Novaković and Sandra Kurko and {Milošević Govedarović}, Sanja and Tijana Pantić and {Paskaš Mamula}, Bojana and Katarina Batalović and Jana Radaković and Jelena Rmuš and M. Shelyapina and Nataliya Skryabina and Rango, {Patricia de} and Daniel Fruchart",
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Grbović Novaković, J, Novaković, N, Kurko, S, Milošević Govedarović, S, Pantić, T, Paskaš Mamula, B, Batalović, K, Radaković, J, Rmuš, J, Shelyapina, M, Skryabina, N, Rango, PD & Fruchart, D 2019, 'Influence of Defects on the Stability and Hydrogen-Sorption Behavior of Mg-Based Hydrides', ChemPhysChem, том. 20, № 10, стр. 1216-1247. https://doi.org/10.1002/cphc.201801125

Influence of Defects on the Stability and Hydrogen-Sorption Behavior of Mg-Based Hydrides. / Grbović Novaković, Jasmina; Novaković, Nikola; Kurko, Sandra; Milošević Govedarović, Sanja; Pantić, Tijana; Paskaš Mamula, Bojana; Batalović, Katarina; Radaković, Jana; Rmuš, Jelena; Shelyapina, M.; Skryabina, Nataliya; Rango, Patricia de; Fruchart, Daniel.

В: ChemPhysChem, Том 20, № 10, 16.05.2019, стр. 1216-1247.

Результат исследований: Научные публикации в периодических изданияхОбзорная статья

TY - JOUR

T1 - Influence of Defects on the Stability and Hydrogen-Sorption Behavior of Mg-Based Hydrides

AU - Grbović Novaković, Jasmina

AU - Novaković, Nikola

AU - Kurko, Sandra

AU - Milošević Govedarović, Sanja

AU - Pantić, Tijana

AU - Paskaš Mamula, Bojana

AU - Batalović, Katarina

AU - Radaković, Jana

AU - Rmuš, Jelena

AU - Shelyapina, M.

AU - Skryabina, Nataliya

AU - Rango, Patricia de

AU - Fruchart, Daniel

PY - 2019/5/16

Y1 - 2019/5/16

N2 - This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser.

AB - This review deals with the destabilization methods for improvement of storage properties of metal hydrides. Both theoretical and experimental approaches were used to point out the influence of various types of defects on structure and stability of hydrides. As a case study, Mg, and Ni based hydrides has been investigated. Theoretical studies, mainly carried out within various implementations of DFT, are a powerful tool to study mostly MgH 2 based materials. By providing an insight on metal-hydrogen bonding that governs both thermodynamics and hydrogen kinetics, they allow us to describe phenomena to which experimental methods have a limited access or do not have it at all: to follow the hydrogen sorption reaction on a specific metal surface and hydrogen induced phase transformations, to describe structure of phase boundaries or to explain the impact of defects or various additives on MgH 2 stability and hydrogen sorption kinetics. In several cases theoretical calculations reveal themselves as being able to predict new properties of materials, including the ways to modify Mg or MgH 2 that would lead to better characteristics in terms of hydrogen storage. The influence of ion irradiation and mechanical milling with and without additives has been discussed. Ion irradiation is the way to introduce a well-defined concentration of defects (Frankel pairs) at the surface and sub-surface layers of a material. Defects at the surface play the main role in sorption reaction since they enhance the dissociation of hydrogen. On the other hand, ball-milling introduce defects through the entire sample volume, refine the structure and thus decrease the path for hydrogen diffusion. Two Severe Plastic Deformation techniques were used to better understand the hydrogenation/dehydrogenation kinetics of Mg- and Mg 2 Ni-based alloys: Equal-Angular-Channel-Pressing and Fast-Forging. Successive ECAP passes leads to refinement of the microstructure of AZ31 ingots and to instalment therein of high densities of defects. Depending on mode, number and temperature of ECAP passes, the H-sorption kinetics have been improved satisfactorily without any additive for mass H-storage applications considering the relative speed of the shaping procedure. A qualitative understanding of the kinetic advanced principles has been built. Fast-Forging was used for a “quasi-instantaneous” synthesis of Mg/Mg 2 Ni-based composites. Hydrogenation of the as-received almost bi-phased materials remains rather slow as generally observed elsewhere, whatever are multiple and different techniques used to deliver the composite alloys. However, our preliminary results suggest that a synergic hydrogenation / dehydrogenation process should assist hydrogen transfers from Mg/Mg 2 Ni on one side to MgH 2 /Mg 2 NiH 4 on the other side via the rather stable a-Mg 2 NiH 0.3 , acting as in-situ catalyser.

KW - ab initio calculations

KW - energy conversion

KW - hydrides

KW - hydrogen energy

KW - materials science

KW - THIN-FILMS

KW - AB-INITIO

KW - X-RAY-DIFFRACTION

KW - 1ST PRINCIPLES

KW - MAGNESIUM HYDRIDE

KW - STORAGE PROPERTIES

KW - SEVERE PLASTIC-DEFORMATION

KW - DENSITY-FUNCTIONAL THEORY

KW - DESORPTION PROPERTIES

KW - ELECTRONIC-STRUCTURE

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UR - http://www.mendeley.com/research/influence-defects-stability-hydrogensorption-behavior-mgbased-hydrides

U2 - 10.1002/cphc.201801125

DO - 10.1002/cphc.201801125

M3 - Review article

VL - 20

SP - 1216

EP - 1247

JO - Chemphyschem : a European journal of chemical physics and physical chemistry

JF - Chemphyschem : a European journal of chemical physics and physical chemistry

SN - 1439-4235

IS - 10

ER -

Grbović Novaković J, Novaković N, Kurko S, Milošević Govedarović S, Pantić T, Paskaš Mamula B и соавт. Influence of Defects on the Stability and Hydrogen-Sorption Behavior of Mg-Based Hydrides. ChemPhysChem. 2019 Май 16;20(10):1216-1247. https://doi.org/10.1002/cphc.201801125