HfNi and its hydrides - First principles calculations
Само за регистроване кориснике
2010
Аутори
Ćirić, Katarina D.Koteski, Vasil J.
Stojić, Dragica Lj.
Radaković, Jana
Ivanovski, Valentin N.
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used. The charge transfer and bonding between the constituent atoms is examined by means of the Baders atoms in molecule (AIM) theory. The calculated enthalpies of formation of HfNi, HfNiH and HfNiH(3) are -53.5 kJ/mol atom, -17.3 kJ/molH and -34.6 kJ/molH. They are found to be in a good agreement with the experimental and semi-empirical values. The calculated stability of the hydrides is in agreement with their hydrogen absorption ability. (C) 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.
Кључне речи:
Hydrogen storage / HfNi / Intermetallics hydrides / First principles simulationИзвор:
International Journal of Hydrogen Energy, 2010, 35, 8, 3572-3577Финансирање / пројекти:
- Структурне, динамичке и спектроскопске карактеристике интерметалика и полупроводника (RS-MESTD-MPN2006-2010-141022)
DOI: 10.1016/j.ijhydene.2010.01.127
ISSN: 0360-3199
WoS: 000277463600046
Scopus: 2-s2.0-77950341531
Колекције
Институција/група
VinčaTY - JOUR AU - Ćirić, Katarina D. AU - Koteski, Vasil J. AU - Stojić, Dragica Lj. AU - Radaković, Jana AU - Ivanovski, Valentin N. PY - 2010 UR - https://vinar.vin.bg.ac.rs/handle/123456789/3997 AB - Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used. The charge transfer and bonding between the constituent atoms is examined by means of the Baders atoms in molecule (AIM) theory. The calculated enthalpies of formation of HfNi, HfNiH and HfNiH(3) are -53.5 kJ/mol atom, -17.3 kJ/molH and -34.6 kJ/molH. They are found to be in a good agreement with the experimental and semi-empirical values. The calculated stability of the hydrides is in agreement with their hydrogen absorption ability. (C) 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved. T2 - International Journal of Hydrogen Energy T1 - HfNi and its hydrides - First principles calculations VL - 35 IS - 8 SP - 3572 EP - 3577 DO - 10.1016/j.ijhydene.2010.01.127 ER -
@article{ author = "Ćirić, Katarina D. and Koteski, Vasil J. and Stojić, Dragica Lj. and Radaković, Jana and Ivanovski, Valentin N.", year = "2010", abstract = "Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used. The charge transfer and bonding between the constituent atoms is examined by means of the Baders atoms in molecule (AIM) theory. The calculated enthalpies of formation of HfNi, HfNiH and HfNiH(3) are -53.5 kJ/mol atom, -17.3 kJ/molH and -34.6 kJ/molH. They are found to be in a good agreement with the experimental and semi-empirical values. The calculated stability of the hydrides is in agreement with their hydrogen absorption ability. (C) 2010 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.", journal = "International Journal of Hydrogen Energy", title = "HfNi and its hydrides - First principles calculations", volume = "35", number = "8", pages = "3572-3577", doi = "10.1016/j.ijhydene.2010.01.127" }
Ćirić, K. D., Koteski, V. J., Stojić, D. Lj., Radaković, J.,& Ivanovski, V. N.. (2010). HfNi and its hydrides - First principles calculations. in International Journal of Hydrogen Energy, 35(8), 3572-3577. https://doi.org/10.1016/j.ijhydene.2010.01.127
Ćirić KD, Koteski VJ, Stojić DL, Radaković J, Ivanovski VN. HfNi and its hydrides - First principles calculations. in International Journal of Hydrogen Energy. 2010;35(8):3572-3577. doi:10.1016/j.ijhydene.2010.01.127 .
Ćirić, Katarina D., Koteski, Vasil J., Stojić, Dragica Lj., Radaković, Jana, Ivanovski, Valentin N., "HfNi and its hydrides - First principles calculations" in International Journal of Hydrogen Energy, 35, no. 8 (2010):3572-3577, https://doi.org/10.1016/j.ijhydene.2010.01.127 . .