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Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds
dc.creator | Novaković, Nikola | |
dc.creator | Grbović-Novaković, Jasmina | |
dc.creator | Matović, Ljiljana | |
dc.creator | Manasijević, Miodrag | |
dc.creator | Radisavljević, Ivana | |
dc.creator | Paskaš Mamula, Bojana | |
dc.creator | Ivanović, Nenad | |
dc.date.accessioned | 2018-03-01T21:05:52Z | |
dc.date.available | 2018-03-01T21:05:52Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 0360-3199 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/3911 | |
dc.description.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. | en |
dc.relation | Ministry of Science and Technological development of Republic of Serbia [141009, 142027] | |
dc.rights | restrictedAccess | en |
dc.source | International Journal of Hydrogen Energy | en |
dc.subject | Hydrogen storage | en |
dc.subject | MgH2 | en |
dc.subject | Transition metal catalyst | en |
dc.subject | ab initio calculations | en |
dc.title | Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds | en |
dc.type | article | en |
dcterms.abstract | Новаковић Никола; Грбовић-Новаковић Јасмина; Матовић Љиљана; Пашкас-Мамула Бојана; Ивановић Ненад; Манасијевиц, Миодраг; Радисављевиц, Ивана; | |
dc.citation.volume | 35 | |
dc.citation.issue | 2 | |
dc.citation.spage | 598 | |
dc.citation.epage | 608 | |
dc.identifier.wos | 000274719800021 | |
dc.identifier.doi | 10.1016/j.ijhydene.2009.11.003 | |
dc.citation.rank | M21 | |
dc.identifier.scopus | 2-s2.0-73849091251 |
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