Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe
Samo za registrovane korisnike
2015
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Incorporation of suitable dopants in MgH2 is widely investigated as the way of improving hydrogen storage characteristics of this material. The catalytic role of transition metal dopants on hydrogen desorption from MgH2 is very promising, but further attention is required in order to optimize the experimental methods and design materials with desired properties. In this paper we investigate the role of Ti, Fe, and Mn on the transport properties of hydrogen in MgH2, which are marked as limiting factor in the effort to lower the hydrogen desorption temperature. Taking into account the lattice relaxation around the impurities, we consider a number of different diffusion paths in the pure and doped system. Using PAW DFT calculations in combination with the NEB method, we demonstrate that the diffusion of the most relevant positively charged hydrogen vacancy and negatively charged interstitial hydrogen atom is locally hindered by the presence of the impurity atoms.
Izvor:
RSC Advances, 2015, 5, 44, 34894-34899Finansiranje / projekti:
- Istraživanje intermetalika i poluprovodnika i moguća primena u obnovljivim izvorima energije (RS-MESTD-Basic Research (BR or ON)-171001)
DOI: 10.1039/c5ra04168f
ISSN: 2046-2069
WoS: 000353168300046
Scopus: 2-s2.0-84928336490
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Institucija/grupa
VinčaTY - JOUR AU - Koteski, Vasil J. AU - Belošević-Čavor, Jelena AU - Batalović, Katarina AU - Radaković, Jana AU - Umićević, Ana PY - 2015 UR - https://vinar.vin.bg.ac.rs/handle/123456789/254 AB - Incorporation of suitable dopants in MgH2 is widely investigated as the way of improving hydrogen storage characteristics of this material. The catalytic role of transition metal dopants on hydrogen desorption from MgH2 is very promising, but further attention is required in order to optimize the experimental methods and design materials with desired properties. In this paper we investigate the role of Ti, Fe, and Mn on the transport properties of hydrogen in MgH2, which are marked as limiting factor in the effort to lower the hydrogen desorption temperature. Taking into account the lattice relaxation around the impurities, we consider a number of different diffusion paths in the pure and doped system. Using PAW DFT calculations in combination with the NEB method, we demonstrate that the diffusion of the most relevant positively charged hydrogen vacancy and negatively charged interstitial hydrogen atom is locally hindered by the presence of the impurity atoms. T2 - RSC Advances T1 - Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe VL - 5 IS - 44 SP - 34894 EP - 34899 DO - 10.1039/c5ra04168f ER -
@article{ author = "Koteski, Vasil J. and Belošević-Čavor, Jelena and Batalović, Katarina and Radaković, Jana and Umićević, Ana", year = "2015", abstract = "Incorporation of suitable dopants in MgH2 is widely investigated as the way of improving hydrogen storage characteristics of this material. The catalytic role of transition metal dopants on hydrogen desorption from MgH2 is very promising, but further attention is required in order to optimize the experimental methods and design materials with desired properties. In this paper we investigate the role of Ti, Fe, and Mn on the transport properties of hydrogen in MgH2, which are marked as limiting factor in the effort to lower the hydrogen desorption temperature. Taking into account the lattice relaxation around the impurities, we consider a number of different diffusion paths in the pure and doped system. Using PAW DFT calculations in combination with the NEB method, we demonstrate that the diffusion of the most relevant positively charged hydrogen vacancy and negatively charged interstitial hydrogen atom is locally hindered by the presence of the impurity atoms.", journal = "RSC Advances", title = "Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe", volume = "5", number = "44", pages = "34894-34899", doi = "10.1039/c5ra04168f" }
Koteski, V. J., Belošević-Čavor, J., Batalović, K., Radaković, J.,& Umićević, A.. (2015). Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe. in RSC Advances, 5(44), 34894-34899. https://doi.org/10.1039/c5ra04168f
Koteski VJ, Belošević-Čavor J, Batalović K, Radaković J, Umićević A. Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe. in RSC Advances. 2015;5(44):34894-34899. doi:10.1039/c5ra04168f .
Koteski, Vasil J., Belošević-Čavor, Jelena, Batalović, Katarina, Radaković, Jana, Umićević, Ana, "Hydrogen diffusion in MgH2 doped with Ti, Mn and Fe" in RSC Advances, 5, no. 44 (2015):34894-34899, https://doi.org/10.1039/c5ra04168f . .