Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds
Апстракт
Thermodynamics of hydride formation is one of the key properties of metal-hydrogen system and determines its applicability. Therefore, numerous researches are focused on the use of first-principles calculations as the predictive tool when investigating the stability of the hydrides. In this paper we use density functional theory to address two-step process of hydride formation in the MNi (M = Ti, Zr, Hf). Through systematic study of experimentally verified and hypothetical hydride phases, we examine the influence of crystal structure and intermetallic composition on electronic structure, stability and bonding of the hydrides. The unique properties and advantages of gamma-phase hydrides having orthorhombic crystal structure (space group Cmcm) for near-ambient hydrogen storage applications are pointed out, as well as the importance of further investigation of the crystal structure of the beta-phase hydrides. Calculated enthalpies of hydride formation/decomposition and desorption temperat...ures show good agreement with the wide range of experimental data taken from literature, demonstrating predictive power of the used approach for addressing structure-property relationship and giving complete overview of the important representatives of AB class of intermetallic compounds. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Кључне речи:
Hydrogen storage / Thermodynamics / Density functional theory / Intermetallics / Structure-property relationshipИзвор:
International Journal of Hydrogen Energy, 2015, 40, 38, 13029-13038Финансирање / пројекти:
- Истраживање интерметалика и полупроводника и могућа примена у обновљивим изворима енергије (RS-MESTD-Basic Research (BR or ON)-171001)
DOI: 10.1016/j.ijhydene.2015.07.142
ISSN: 0360-3199; 1879-3487
WoS: 000361778500012
Scopus: 2-s2.0-84941173808
Колекције
Институција/група
VinčaTY - JOUR AU - Batalović, Katarina AU - Radaković, Jana AU - Koteski, Vasil J. AU - Savić, Milijana PY - 2015 UR - https://vinar.vin.bg.ac.rs/handle/123456789/747 AB - Thermodynamics of hydride formation is one of the key properties of metal-hydrogen system and determines its applicability. Therefore, numerous researches are focused on the use of first-principles calculations as the predictive tool when investigating the stability of the hydrides. In this paper we use density functional theory to address two-step process of hydride formation in the MNi (M = Ti, Zr, Hf). Through systematic study of experimentally verified and hypothetical hydride phases, we examine the influence of crystal structure and intermetallic composition on electronic structure, stability and bonding of the hydrides. The unique properties and advantages of gamma-phase hydrides having orthorhombic crystal structure (space group Cmcm) for near-ambient hydrogen storage applications are pointed out, as well as the importance of further investigation of the crystal structure of the beta-phase hydrides. Calculated enthalpies of hydride formation/decomposition and desorption temperatures show good agreement with the wide range of experimental data taken from literature, demonstrating predictive power of the used approach for addressing structure-property relationship and giving complete overview of the important representatives of AB class of intermetallic compounds. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. T2 - International Journal of Hydrogen Energy T1 - Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds VL - 40 IS - 38 SP - 13029 EP - 13038 DO - 10.1016/j.ijhydene.2015.07.142 ER -
@article{ author = "Batalović, Katarina and Radaković, Jana and Koteski, Vasil J. and Savić, Milijana", year = "2015", abstract = "Thermodynamics of hydride formation is one of the key properties of metal-hydrogen system and determines its applicability. Therefore, numerous researches are focused on the use of first-principles calculations as the predictive tool when investigating the stability of the hydrides. In this paper we use density functional theory to address two-step process of hydride formation in the MNi (M = Ti, Zr, Hf). Through systematic study of experimentally verified and hypothetical hydride phases, we examine the influence of crystal structure and intermetallic composition on electronic structure, stability and bonding of the hydrides. The unique properties and advantages of gamma-phase hydrides having orthorhombic crystal structure (space group Cmcm) for near-ambient hydrogen storage applications are pointed out, as well as the importance of further investigation of the crystal structure of the beta-phase hydrides. Calculated enthalpies of hydride formation/decomposition and desorption temperatures show good agreement with the wide range of experimental data taken from literature, demonstrating predictive power of the used approach for addressing structure-property relationship and giving complete overview of the important representatives of AB class of intermetallic compounds. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.", journal = "International Journal of Hydrogen Energy", title = "Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds", volume = "40", number = "38", pages = "13029-13038", doi = "10.1016/j.ijhydene.2015.07.142" }
Batalović, K., Radaković, J., Koteski, V. J.,& Savić, M.. (2015). Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds. in International Journal of Hydrogen Energy, 40(38), 13029-13038. https://doi.org/10.1016/j.ijhydene.2015.07.142
Batalović K, Radaković J, Koteski VJ, Savić M. Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds. in International Journal of Hydrogen Energy. 2015;40(38):13029-13038. doi:10.1016/j.ijhydene.2015.07.142 .
Batalović, Katarina, Radaković, Jana, Koteski, Vasil J., Savić, Milijana, "Density functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compounds" in International Journal of Hydrogen Energy, 40, no. 38 (2015):13029-13038, https://doi.org/10.1016/j.ijhydene.2015.07.142 . .