Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds
| Autor: | Jasmina Grbović Novaković, Nenad Ivanović, Nikola Novaković, M. Manasijević, Bojana Paskaš Mamula, Ljiljana Matović, I. Radisavljević |
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| Rok vydání: | 2010 |
| Předmět: |
Inorganic chemistry
Ab initio Energy Engineering and Power Technology 02 engineering and technology 010402 general chemistry 01 natural sciences Hydrogen storage chemistry.chemical_compound Transition metal Ab initio quantum chemistry methods Transition metal catalyst MgH2 Magnesium alloy Renewable Energy Sustainability and the Environment Chemistry Hydrogen bond ab initio calculations Magnesium hydride 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences Crystallography Fuel Technology Density functional theory 0210 nano-technology |
| Zdroj: | International Journal of Hydrogen Energy |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2009.11.003 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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