The Influence of Boron Doping Concentration on MgH2 Electronic Structure
2011
Autori
Kurko, Sandra V.Paskaš Mamula, Bojana
Matović, Ljiljana
Grbović-Novaković, Jasmina
Novaković, Nikola
Članak u časopisu
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
We have performed ab initio electronic structure calculations of Mg1-xBxH2 compounds with different boron concentrations, ranging from x =0.0625 to 0.5. Full structural relaxation was performed in order to properly describe influence of dopant on host matrix. Results showed that there is a strong influence of boron concentration on structural and thermodynamic stability of compound. B-H bond length is substantially shorter then in Mg-H coordination polyhedron. Boron significantly contributes to density of states at Fermi level within energy gap. The width of boron electronic states heavily depends on boron concentration, causing reduction of energy gap of host MgH2, and leading to metallic nature of compound with highest boron concentration. The predicted thermodynamic instability of compounds with higher boron concentration is in agreement with experimental findings that under similar stoichiometry, boron with magnesium forms only complex hydride, Mg(BH4)(2). It is also shown that exi...stence of stable hydrides with MgH2 rutile structure and small concentration of boron is possible in principle and that boron can be used to further destabilize MgH2 in order to enhance its hydrogen sorption-desorption kinetics.
Izvor:
Acta Physica Polonica A, 2011, 120, 2, 238-241Finansiranje / projekti:
- Sinteza, procesiranje i karakterizacija nanostrukturnih materijala za primenu u oblasti energije, mehaničkog inženjerstva, zaštite životne stredine i biomedicine (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
Napomena:
- 12th Annual YUCOMAT Conference, Sep 06-10, 2010, Herceg Novi, Montenegro
DOI: 10.12693/APhysPolA.120.238
ISSN: 0587-4246
WoS: 000291836900008
Scopus: 2-s2.0-79960130028
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Kurko, Sandra V. AU - Paskaš Mamula, Bojana AU - Matović, Ljiljana AU - Grbović-Novaković, Jasmina AU - Novaković, Nikola PY - 2011 UR - https://vinar.vin.bg.ac.rs/handle/123456789/6916 AB - We have performed ab initio electronic structure calculations of Mg1-xBxH2 compounds with different boron concentrations, ranging from x =0.0625 to 0.5. Full structural relaxation was performed in order to properly describe influence of dopant on host matrix. Results showed that there is a strong influence of boron concentration on structural and thermodynamic stability of compound. B-H bond length is substantially shorter then in Mg-H coordination polyhedron. Boron significantly contributes to density of states at Fermi level within energy gap. The width of boron electronic states heavily depends on boron concentration, causing reduction of energy gap of host MgH2, and leading to metallic nature of compound with highest boron concentration. The predicted thermodynamic instability of compounds with higher boron concentration is in agreement with experimental findings that under similar stoichiometry, boron with magnesium forms only complex hydride, Mg(BH4)(2). It is also shown that existence of stable hydrides with MgH2 rutile structure and small concentration of boron is possible in principle and that boron can be used to further destabilize MgH2 in order to enhance its hydrogen sorption-desorption kinetics. T2 - Acta Physica Polonica A T1 - The Influence of Boron Doping Concentration on MgH2 Electronic Structure VL - 120 IS - 2 SP - 238 EP - 241 DO - 10.12693/APhysPolA.120.238 ER -
@article{ author = "Kurko, Sandra V. and Paskaš Mamula, Bojana and Matović, Ljiljana and Grbović-Novaković, Jasmina and Novaković, Nikola", year = "2011", abstract = "We have performed ab initio electronic structure calculations of Mg1-xBxH2 compounds with different boron concentrations, ranging from x =0.0625 to 0.5. Full structural relaxation was performed in order to properly describe influence of dopant on host matrix. Results showed that there is a strong influence of boron concentration on structural and thermodynamic stability of compound. B-H bond length is substantially shorter then in Mg-H coordination polyhedron. Boron significantly contributes to density of states at Fermi level within energy gap. The width of boron electronic states heavily depends on boron concentration, causing reduction of energy gap of host MgH2, and leading to metallic nature of compound with highest boron concentration. The predicted thermodynamic instability of compounds with higher boron concentration is in agreement with experimental findings that under similar stoichiometry, boron with magnesium forms only complex hydride, Mg(BH4)(2). It is also shown that existence of stable hydrides with MgH2 rutile structure and small concentration of boron is possible in principle and that boron can be used to further destabilize MgH2 in order to enhance its hydrogen sorption-desorption kinetics.", journal = "Acta Physica Polonica A", title = "The Influence of Boron Doping Concentration on MgH2 Electronic Structure", volume = "120", number = "2", pages = "238-241", doi = "10.12693/APhysPolA.120.238" }
Kurko, S. V., Paskaš Mamula, B., Matović, L., Grbović-Novaković, J.,& Novaković, N.. (2011). The Influence of Boron Doping Concentration on MgH2 Electronic Structure. in Acta Physica Polonica A, 120(2), 238-241. https://doi.org/10.12693/APhysPolA.120.238
Kurko SV, Paskaš Mamula B, Matović L, Grbović-Novaković J, Novaković N. The Influence of Boron Doping Concentration on MgH2 Electronic Structure. in Acta Physica Polonica A. 2011;120(2):238-241. doi:10.12693/APhysPolA.120.238 .
Kurko, Sandra V., Paskaš Mamula, Bojana, Matović, Ljiljana, Grbović-Novaković, Jasmina, Novaković, Nikola, "The Influence of Boron Doping Concentration on MgH2 Electronic Structure" in Acta Physica Polonica A, 120, no. 2 (2011):238-241, https://doi.org/10.12693/APhysPolA.120.238 . .