Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds
Nema prikaza
Autori
Novaković, NikolaGrbović-Novaković, Jasmina
Matović, Ljiljana
Manasijević, Miodrag
Radisavljević, Ivana
Paskaš Mamula, Bojana
Ivanović, Nenad
Članak u časopisu
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
The understanding of hydrogen bonding in magnesium and magnesium based alloys is an important step toward its prospective use. In the present study, a density functional theory (DFT) based, full-potential augmented plane waves method of calculation, extended with local orbitals (FP-APW+lo), was used to investigate the stability of MgH2 and MgH2:TM (TM = Ti and Co) 10 wt% alloys and the influence of this alloying on hydrogen storage properties of MgH2 compound. Effects of a possible spin polarisation induced in the system by transition metal (TM) ions were considered too. It has been found that TM-H bonding is stronger than the Mg-H bond, but at the same time it weakens other bonds in the second and third coordination around a TM atom, which leads to overall destabilization of the MgH2 compound. Due to a higher number of d-electrons, this effect is more pronounced for Co alloying, where in addition, the spin polarisation has a noticeable and stabilising influence on the compound structu...re. (C) 2009 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.
Ključne reči:
Hydrogen storage / MgH2 / Transition metal catalyst / ab initio calculationsIzvor:
International Journal of Hydrogen Energy, 2010, 35, 2, 598-608Finansiranje / projekti:
- Ministry of Science and Technological development of Republic of Serbia [141009, 142027]
DOI: 10.1016/j.ijhydene.2009.11.003
ISSN: 0360-3199
WoS: 000274719800021
Scopus: 2-s2.0-73849091251
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Novaković, Nikola AU - Grbović-Novaković, Jasmina AU - Matović, Ljiljana AU - Manasijević, Miodrag AU - Radisavljević, Ivana AU - Paskaš Mamula, Bojana AU - Ivanović, Nenad PY - 2010 UR - https://vinar.vin.bg.ac.rs/handle/123456789/3911 AB - The understanding of hydrogen bonding in magnesium and magnesium based alloys is an important step toward its prospective use. In the present study, a density functional theory (DFT) based, full-potential augmented plane waves method of calculation, extended with local orbitals (FP-APW+lo), was used to investigate the stability of MgH2 and MgH2:TM (TM = Ti and Co) 10 wt% alloys and the influence of this alloying on hydrogen storage properties of MgH2 compound. Effects of a possible spin polarisation induced in the system by transition metal (TM) ions were considered too. It has been found that TM-H bonding is stronger than the Mg-H bond, but at the same time it weakens other bonds in the second and third coordination around a TM atom, which leads to overall destabilization of the MgH2 compound. Due to a higher number of d-electrons, this effect is more pronounced for Co alloying, where in addition, the spin polarisation has a noticeable and stabilising influence on the compound structure. (C) 2009 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved. T2 - International Journal of Hydrogen Energy T1 - Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds VL - 35 IS - 2 SP - 598 EP - 608 DO - 10.1016/j.ijhydene.2009.11.003 ER -
@article{ author = "Novaković, Nikola and Grbović-Novaković, Jasmina and Matović, Ljiljana and Manasijević, Miodrag and Radisavljević, Ivana and Paskaš Mamula, Bojana and Ivanović, Nenad", year = "2010", abstract = "The understanding of hydrogen bonding in magnesium and magnesium based alloys is an important step toward its prospective use. In the present study, a density functional theory (DFT) based, full-potential augmented plane waves method of calculation, extended with local orbitals (FP-APW+lo), was used to investigate the stability of MgH2 and MgH2:TM (TM = Ti and Co) 10 wt% alloys and the influence of this alloying on hydrogen storage properties of MgH2 compound. Effects of a possible spin polarisation induced in the system by transition metal (TM) ions were considered too. It has been found that TM-H bonding is stronger than the Mg-H bond, but at the same time it weakens other bonds in the second and third coordination around a TM atom, which leads to overall destabilization of the MgH2 compound. Due to a higher number of d-electrons, this effect is more pronounced for Co alloying, where in addition, the spin polarisation has a noticeable and stabilising influence on the compound structure. (C) 2009 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.", journal = "International Journal of Hydrogen Energy", title = "Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds", volume = "35", number = "2", pages = "598-608", doi = "10.1016/j.ijhydene.2009.11.003" }
Novaković, N., Grbović-Novaković, J., Matović, L., Manasijević, M., Radisavljević, I., Paskaš Mamula, B.,& Ivanović, N.. (2010). Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds. in International Journal of Hydrogen Energy, 35(2), 598-608. https://doi.org/10.1016/j.ijhydene.2009.11.003
Novaković N, Grbović-Novaković J, Matović L, Manasijević M, Radisavljević I, Paskaš Mamula B, Ivanović N. Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds. in International Journal of Hydrogen Energy. 2010;35(2):598-608. doi:10.1016/j.ijhydene.2009.11.003 .
Novaković, Nikola, Grbović-Novaković, Jasmina, Matović, Ljiljana, Manasijević, Miodrag, Radisavljević, Ivana, Paskaš Mamula, Bojana, Ivanović, Nenad, "Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds" in International Journal of Hydrogen Energy, 35, no. 2 (2010):598-608, https://doi.org/10.1016/j.ijhydene.2009.11.003 . .