DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs
Само за регистроване кориснике
2021
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
AlH3 has been considered for a long time as a hydrogen storage material with suitable gravimetric and volumetric density for practical applications. Among eight AlH3 polymorphs observed so far, in this work we focus our attention on an investigation of the effects of various metal dopants in α- and β-AlH3, to perceive a way of enhancing them. Substitutional incorporation of the metal dopants (Li, Sc, Ti, Cu, Cr, Fe, Nb, Mo, Zn, or Zr) is considered, as well as interstitial doping with Li, Sc, Ti, Cu, and Zr. The density functional theory (DFT) (using GGA-PW91) approach is used to address the crystal structure, bonding, dopant stability, and changes in hydrogen desorption energy. In addition, the kinetics of hydrogen desorption is also considered for several interstitially doped cases, by calculating the stability of native point defects. Promising results are presented for Zr, Ti, and Sc – doped hydrides. Doped hydrides, here studied, are considered as n- or p-type semiconducting mater...ials, enabling wider application overcoming hydrogen storage scope.
Кључне речи:
AlH / DFT / Hydride stability / Hydrogen storage / Metal dopantИзвор:
International Journal of Hydrogen Energy, 2021Финансирање / пројекти:
- Ministry of Education, Sci- ence and Technological Development of the Republic of Serbia
DOI: 10.1016/j.ijhydene.2021.11.213
ISSN: 0360-3199
WoS: 000749267100009
Scopus: 2-s2.0-85121449228
Институција/група
VinčaTY - JOUR AU - Dragojlović, Milijana AU - Radaković, Jana AU - Batalović, Katarina PY - 2021 UR - https://vinar.vin.bg.ac.rs/handle/123456789/10094 AB - AlH3 has been considered for a long time as a hydrogen storage material with suitable gravimetric and volumetric density for practical applications. Among eight AlH3 polymorphs observed so far, in this work we focus our attention on an investigation of the effects of various metal dopants in α- and β-AlH3, to perceive a way of enhancing them. Substitutional incorporation of the metal dopants (Li, Sc, Ti, Cu, Cr, Fe, Nb, Mo, Zn, or Zr) is considered, as well as interstitial doping with Li, Sc, Ti, Cu, and Zr. The density functional theory (DFT) (using GGA-PW91) approach is used to address the crystal structure, bonding, dopant stability, and changes in hydrogen desorption energy. In addition, the kinetics of hydrogen desorption is also considered for several interstitially doped cases, by calculating the stability of native point defects. Promising results are presented for Zr, Ti, and Sc – doped hydrides. Doped hydrides, here studied, are considered as n- or p-type semiconducting materials, enabling wider application overcoming hydrogen storage scope. T2 - International Journal of Hydrogen Energy T1 - DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs DO - 10.1016/j.ijhydene.2021.11.213 ER -
@article{ author = "Dragojlović, Milijana and Radaković, Jana and Batalović, Katarina", year = "2021", abstract = "AlH3 has been considered for a long time as a hydrogen storage material with suitable gravimetric and volumetric density for practical applications. Among eight AlH3 polymorphs observed so far, in this work we focus our attention on an investigation of the effects of various metal dopants in α- and β-AlH3, to perceive a way of enhancing them. Substitutional incorporation of the metal dopants (Li, Sc, Ti, Cu, Cr, Fe, Nb, Mo, Zn, or Zr) is considered, as well as interstitial doping with Li, Sc, Ti, Cu, and Zr. The density functional theory (DFT) (using GGA-PW91) approach is used to address the crystal structure, bonding, dopant stability, and changes in hydrogen desorption energy. In addition, the kinetics of hydrogen desorption is also considered for several interstitially doped cases, by calculating the stability of native point defects. Promising results are presented for Zr, Ti, and Sc – doped hydrides. Doped hydrides, here studied, are considered as n- or p-type semiconducting materials, enabling wider application overcoming hydrogen storage scope.", journal = "International Journal of Hydrogen Energy", title = "DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs", doi = "10.1016/j.ijhydene.2021.11.213" }
Dragojlović, M., Radaković, J.,& Batalović, K.. (2021). DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs. in International Journal of Hydrogen Energy. https://doi.org/10.1016/j.ijhydene.2021.11.213
Dragojlović M, Radaković J, Batalović K. DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs. in International Journal of Hydrogen Energy. 2021;. doi:10.1016/j.ijhydene.2021.11.213 .
Dragojlović, Milijana, Radaković, Jana, Batalović, Katarina, "DFT study of crystal structure and electronic properties of metal-doped AlH3 polymorphs" in International Journal of Hydrogen Energy (2021), https://doi.org/10.1016/j.ijhydene.2021.11.213 . .