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TY - JOUR
AU - Kurko, Sandra V.
AU - Paskaš Mamula, Bojana
AU - Rmuš, Jelena
AU - Grbović-Novaković, Jasmina
AU - Novaković, Nikola
PY - 2020
UR - https://vinar.vin.bg.ac.rs/handle/123456789/8560
AB - The impact of boron doping on MgH2 bonding mechanism, hydrogen diffusion and desorption was calculated using density functional theory (DFT). Atomic interactions in doped and non-doped system and its influence on hydrogen and vacancy diffusion were studied in bulk hydride. Slab calculations were performed to study hydrogen desorption energies from (110) boron doped surface and its dependence on the surface configuration and depth position. To study kinetics of hydrogen diffusion in boron vicinity and hydrogen molecule desorption activation energies from boron doped and non-doped (110) MgH2 surface Nudged Elastic Band (NEB) method was used. Results showed that boron forms stronger, covalent bonds with hydrogen causing the destabilization in its first and second coordination. This leads to lower hydrogen desorption energies and improved hydrogen diffusion, while the impact on the energy barriers for H2 desorption from hydride (110) surface is less pronounced. © 2019 Hydrogen Energy Publications LLC
T2 - International Journal of Hydrogen Energy
T1 - DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption
VL - 45
IS - 14
SP - 7947
EP - 7957
DO - 10.1016/j.ijhydene.2019.05.015
ER -
@article{
author = "Kurko, Sandra V. and Paskaš Mamula, Bojana and Rmuš, Jelena and Grbović-Novaković, Jasmina and Novaković, Nikola",
year = "2020",
abstract = "The impact of boron doping on MgH2 bonding mechanism, hydrogen diffusion and desorption was calculated using density functional theory (DFT). Atomic interactions in doped and non-doped system and its influence on hydrogen and vacancy diffusion were studied in bulk hydride. Slab calculations were performed to study hydrogen desorption energies from (110) boron doped surface and its dependence on the surface configuration and depth position. To study kinetics of hydrogen diffusion in boron vicinity and hydrogen molecule desorption activation energies from boron doped and non-doped (110) MgH2 surface Nudged Elastic Band (NEB) method was used. Results showed that boron forms stronger, covalent bonds with hydrogen causing the destabilization in its first and second coordination. This leads to lower hydrogen desorption energies and improved hydrogen diffusion, while the impact on the energy barriers for H2 desorption from hydride (110) surface is less pronounced. © 2019 Hydrogen Energy Publications LLC",
journal = "International Journal of Hydrogen Energy",
title = "DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption",
volume = "45",
number = "14",
pages = "7947-7957",
doi = "10.1016/j.ijhydene.2019.05.015"
}
Kurko, S. V., Paskaš Mamula, B., Rmuš, J., Grbović-Novaković, J.,& Novaković, N.. (2020). DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption. in International Journal of Hydrogen Energy, 45(14), 7947-7957.
https://doi.org/10.1016/j.ijhydene.2019.05.015
Kurko SV, Paskaš Mamula B, Rmuš J, Grbović-Novaković J, Novaković N. DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption. in International Journal of Hydrogen Energy. 2020;45(14):7947-7957.
doi:10.1016/j.ijhydene.2019.05.015 .
Kurko, Sandra V., Paskaš Mamula, Bojana, Rmuš, Jelena, Grbović-Novaković, Jasmina, Novaković, Nikola, "DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption" in International Journal of Hydrogen Energy, 45, no. 14 (2020):7947-7957,
https://doi.org/10.1016/j.ijhydene.2019.05.015 . .
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