Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides
Апстракт
We present first principles calculations of the electronic structure, enthalpies of formation and electric field gradients in C15 HfV2Hx (x = 1, 2, 3, 4). In C15 Laves phases, hydrogen can occupy three possible interstitial positions: 96g, 32e, and 8b. To determine which one of these interstitials is the most favorable for storing hydrogen, enthalpies of formation were calculated for every site, with different concentrations of hydrogen. In order to investigate the change in electronic structure before and after hydrogenation, we calculated the electric field gradients induced by hydrogen on the vanadium, and compared them with the existing nuclear magnetic resonance measurements. This comparison enabled us to study the distribution of hydrogen atoms in the crystal lattice, as well as the occupation of possible interstitials. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Кључне речи:
Hydrogen storage / Laves phases / Site occupancy / HfV2Hx / Electric field gradientsИзвор:
International Journal of Hydrogen Energy, 2013, 38, 22, 9229-9235Финансирање / пројекти:
- Истраживање интерметалика и полупроводника и могућа примена у обновљивим изворима енергије (RS-MESTD-Basic Research (BR or ON)-171001)
- Наноструктурни мултифункционални материјали и нанокомпозити (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45018)
DOI: 10.1016/j.ijhydene.2013.05.035
ISSN: 0360-3199; 1879-3487
WoS: 000322562800020
Scopus: 2-s2.0-84879975013
Колекције
Институција/група
VinčaTY - JOUR AU - Radaković, Jana AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. PY - 2013 UR - https://vinar.vin.bg.ac.rs/handle/123456789/5607 AB - We present first principles calculations of the electronic structure, enthalpies of formation and electric field gradients in C15 HfV2Hx (x = 1, 2, 3, 4). In C15 Laves phases, hydrogen can occupy three possible interstitial positions: 96g, 32e, and 8b. To determine which one of these interstitials is the most favorable for storing hydrogen, enthalpies of formation were calculated for every site, with different concentrations of hydrogen. In order to investigate the change in electronic structure before and after hydrogenation, we calculated the electric field gradients induced by hydrogen on the vanadium, and compared them with the existing nuclear magnetic resonance measurements. This comparison enabled us to study the distribution of hydrogen atoms in the crystal lattice, as well as the occupation of possible interstitials. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. T2 - International Journal of Hydrogen Energy T1 - Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides VL - 38 IS - 22 SP - 9229 EP - 9235 DO - 10.1016/j.ijhydene.2013.05.035 ER -
@article{ author = "Radaković, Jana and Belošević-Čavor, Jelena and Koteski, Vasil J.", year = "2013", abstract = "We present first principles calculations of the electronic structure, enthalpies of formation and electric field gradients in C15 HfV2Hx (x = 1, 2, 3, 4). In C15 Laves phases, hydrogen can occupy three possible interstitial positions: 96g, 32e, and 8b. To determine which one of these interstitials is the most favorable for storing hydrogen, enthalpies of formation were calculated for every site, with different concentrations of hydrogen. In order to investigate the change in electronic structure before and after hydrogenation, we calculated the electric field gradients induced by hydrogen on the vanadium, and compared them with the existing nuclear magnetic resonance measurements. This comparison enabled us to study the distribution of hydrogen atoms in the crystal lattice, as well as the occupation of possible interstitials. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.", journal = "International Journal of Hydrogen Energy", title = "Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides", volume = "38", number = "22", pages = "9229-9235", doi = "10.1016/j.ijhydene.2013.05.035" }
Radaković, J., Belošević-Čavor, J.,& Koteski, V. J.. (2013). Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides. in International Journal of Hydrogen Energy, 38(22), 9229-9235. https://doi.org/10.1016/j.ijhydene.2013.05.035
Radaković J, Belošević-Čavor J, Koteski VJ. Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides. in International Journal of Hydrogen Energy. 2013;38(22):9229-9235. doi:10.1016/j.ijhydene.2013.05.035 .
Radaković, Jana, Belošević-Čavor, Jelena, Koteski, Vasil J., "Hydrogen storage in Laves phases: First principles study of electronic structure and formation energies in HfV2 hydrides" in International Journal of Hydrogen Energy, 38, no. 22 (2013):9229-9235, https://doi.org/10.1016/j.ijhydene.2013.05.035 . .