Ab initio study of MgH2 formation
Нема приказа
Аутори
Novaković, NikolaMatović, Ljiljana
Grbović-Novaković, Jasmina
Manasijević, Miodrag
Ivanović, Nenad
Чланак у часопису
Метаподаци
Приказ свих података о документуАпстракт
Even if there is considerable literature dealing with structure and properties of MgH2 compound there are still some uncertain details about nature of bonding governing its formation and decomposition. In order to better understand the processes essential for absorption and desorption of MgH2, ab initio DFT based calculations of rutile MgH2 compound, elemental hcp-Mg, and three different hypothetical hcp-Mg-derived hydrides are performed. Our findings show that all structures are unstable, and that MgH (Wurtzite) is a closest possible candidate for intermediate phase between the hcp-Mg and MgH2 at 1:1 stoichiometry. An alternative hydration pathway is suggested, including promotion of hcp-Mg to bcc-Mg and consecutive transformation to rutile MgH2 by means of hydrogen incorporation into Mg matrix. Rutile MgH2 calculations with various hydrogen vacancies concentration are performed. Calculation shows that at high hydrogen concentration close to 1:2, stable substoichiometric hydride is po...ssible. Calculation also shows that high vacancy (low hydrogen) concentration favors bcc-Mg2H over rutile Mg2H structure. (c) 2009 Elsevier B.V. All rights reserved.
Кључне речи:
Hydrogen storage / Magnesium hydride / Substoichiometric hydrides / ab initio / DFT calculationsИзвор:
Materials Science and Engineering. B: Advanced Functional Solid-State Materials, 2009, 165, 3, 235-238Напомена:
- 5th International Workshop on Nanosciences and Nanotechnologies, Jul 14-16, 2008, Thessaloniki, Greece
DOI: 10.1016/j.mseb.2009.06.015
ISSN: 0921-5107
WoS: 000273157800023
Scopus: 2-s2.0-71749118985
Колекције
Институција/група
VinčaTY - JOUR AU - Novaković, Nikola AU - Matović, Ljiljana AU - Grbović-Novaković, Jasmina AU - Manasijević, Miodrag AU - Ivanović, Nenad PY - 2009 UR - https://vinar.vin.bg.ac.rs/handle/123456789/6856 AB - Even if there is considerable literature dealing with structure and properties of MgH2 compound there are still some uncertain details about nature of bonding governing its formation and decomposition. In order to better understand the processes essential for absorption and desorption of MgH2, ab initio DFT based calculations of rutile MgH2 compound, elemental hcp-Mg, and three different hypothetical hcp-Mg-derived hydrides are performed. Our findings show that all structures are unstable, and that MgH (Wurtzite) is a closest possible candidate for intermediate phase between the hcp-Mg and MgH2 at 1:1 stoichiometry. An alternative hydration pathway is suggested, including promotion of hcp-Mg to bcc-Mg and consecutive transformation to rutile MgH2 by means of hydrogen incorporation into Mg matrix. Rutile MgH2 calculations with various hydrogen vacancies concentration are performed. Calculation shows that at high hydrogen concentration close to 1:2, stable substoichiometric hydride is possible. Calculation also shows that high vacancy (low hydrogen) concentration favors bcc-Mg2H over rutile Mg2H structure. (c) 2009 Elsevier B.V. All rights reserved. T2 - Materials Science and Engineering. B: Advanced Functional Solid-State Materials T1 - Ab initio study of MgH2 formation VL - 165 IS - 3 SP - 235 EP - 238 DO - 10.1016/j.mseb.2009.06.015 ER -
@article{ author = "Novaković, Nikola and Matović, Ljiljana and Grbović-Novaković, Jasmina and Manasijević, Miodrag and Ivanović, Nenad", year = "2009", abstract = "Even if there is considerable literature dealing with structure and properties of MgH2 compound there are still some uncertain details about nature of bonding governing its formation and decomposition. In order to better understand the processes essential for absorption and desorption of MgH2, ab initio DFT based calculations of rutile MgH2 compound, elemental hcp-Mg, and three different hypothetical hcp-Mg-derived hydrides are performed. Our findings show that all structures are unstable, and that MgH (Wurtzite) is a closest possible candidate for intermediate phase between the hcp-Mg and MgH2 at 1:1 stoichiometry. An alternative hydration pathway is suggested, including promotion of hcp-Mg to bcc-Mg and consecutive transformation to rutile MgH2 by means of hydrogen incorporation into Mg matrix. Rutile MgH2 calculations with various hydrogen vacancies concentration are performed. Calculation shows that at high hydrogen concentration close to 1:2, stable substoichiometric hydride is possible. Calculation also shows that high vacancy (low hydrogen) concentration favors bcc-Mg2H over rutile Mg2H structure. (c) 2009 Elsevier B.V. All rights reserved.", journal = "Materials Science and Engineering. B: Advanced Functional Solid-State Materials", title = "Ab initio study of MgH2 formation", volume = "165", number = "3", pages = "235-238", doi = "10.1016/j.mseb.2009.06.015" }
Novaković, N., Matović, L., Grbović-Novaković, J., Manasijević, M.,& Ivanović, N.. (2009). Ab initio study of MgH2 formation. in Materials Science and Engineering. B: Advanced Functional Solid-State Materials, 165(3), 235-238. https://doi.org/10.1016/j.mseb.2009.06.015
Novaković N, Matović L, Grbović-Novaković J, Manasijević M, Ivanović N. Ab initio study of MgH2 formation. in Materials Science and Engineering. B: Advanced Functional Solid-State Materials. 2009;165(3):235-238. doi:10.1016/j.mseb.2009.06.015 .
Novaković, Nikola, Matović, Ljiljana, Grbović-Novaković, Jasmina, Manasijević, Miodrag, Ivanović, Nenad, "Ab initio study of MgH2 formation" in Materials Science and Engineering. B: Advanced Functional Solid-State Materials, 165, no. 3 (2009):235-238, https://doi.org/10.1016/j.mseb.2009.06.015 . .