TY  - 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 . .