DFT study of boron doped MgH2: Bonding mechanism, hydrogen diffusion and desorption
No Thumbnail
Authors
Kurko, Sandra V.Paskaš Mamula, Bojana
Rmuš, Jelena
Grbović-Novaković, Jasmina
Novaković, Nikola
Article (Published version)
,
© 2019 Hydrogen Energy Publications LLC
Metadata
Show full item recordAbstract
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 Publi...cations LLC
Keywords:
Solid state hydrogen storage / MgH2 / Boron / DFT / Bader's charge density analysis / NEBSource:
International Journal of Hydrogen Energy, 2020, 45, 14, 7947-7957Funding / projects:
- Synthesis, processing and characterization of nanostructured materials for application in the field of energy, mechanical engineering, environmental protection and biomedicine (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
- Physics and Chemistry with Ion Beams (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45006)
DOI: 10.1016/j.ijhydene.2019.05.015
ISSN: 0360-3199
WoS: 000521110300010
Scopus: 2-s2.0-85066105661
Collections
Institution/Community
VinčaTY - 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 . .