Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure
Само за регистроване кориснике
2014
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Mg2FeH6 is a promising hydrogen storage material with one of the highest volumetric hydrogen density among the known hydrogen storage materials. However, its complicated synthesis and high temperature of hydrogen desorption limit wider applications. In this paper we study the influence of transition metal (Ni, Co, Mn) doping on the structural, electronic and hydrogen sorption properties of Mg2FeH6, using first-principles density functional theory calculations. The thermodynamics of three different synthesis routes is addressed, and all of the mentioned transition metals are found to destabilize Mg2FeH6. In addition, a detailed study of electronic structure properties, including densities of states (DOS) and charge transfer analysis (AIM), reveals that the doping with Ni, Mn and Co leads to the reduction of the direct band gap of Mg2FeH6.
Извор:
Physical Chemistry Chemical Physics, 2014, 16, 24, 12356-12361Финансирање / пројекти:
- Истраживање интерметалика и полупроводника и могућа примена у обновљивим изворима енергије (RS-MESTD-Basic Research (BR or ON)-171001)
Напомена:
- Peer-reviewed manuscript: https://vinar.vin.bg.ac.rs/handle/123456789/10181
DOI: 10.1039/c4cp01020e
ISSN: 1463-9076; 1463-9084
PubMed: 24825440
WoS: 000337122000058
Scopus: 2-s2.0-84901797468
Колекције
Институција/група
VinčaTY - JOUR AU - Batalović, Katarina AU - Radaković, Jana AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. PY - 2014 UR - https://vinar.vin.bg.ac.rs/handle/123456789/6034 AB - Mg2FeH6 is a promising hydrogen storage material with one of the highest volumetric hydrogen density among the known hydrogen storage materials. However, its complicated synthesis and high temperature of hydrogen desorption limit wider applications. In this paper we study the influence of transition metal (Ni, Co, Mn) doping on the structural, electronic and hydrogen sorption properties of Mg2FeH6, using first-principles density functional theory calculations. The thermodynamics of three different synthesis routes is addressed, and all of the mentioned transition metals are found to destabilize Mg2FeH6. In addition, a detailed study of electronic structure properties, including densities of states (DOS) and charge transfer analysis (AIM), reveals that the doping with Ni, Mn and Co leads to the reduction of the direct band gap of Mg2FeH6. T2 - Physical Chemistry Chemical Physics T1 - Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure VL - 16 IS - 24 SP - 12356 EP - 12361 DO - 10.1039/c4cp01020e ER -
@article{ author = "Batalović, Katarina and Radaković, Jana and Belošević-Čavor, Jelena and Koteski, Vasil J.", year = "2014", abstract = "Mg2FeH6 is a promising hydrogen storage material with one of the highest volumetric hydrogen density among the known hydrogen storage materials. However, its complicated synthesis and high temperature of hydrogen desorption limit wider applications. In this paper we study the influence of transition metal (Ni, Co, Mn) doping on the structural, electronic and hydrogen sorption properties of Mg2FeH6, using first-principles density functional theory calculations. The thermodynamics of three different synthesis routes is addressed, and all of the mentioned transition metals are found to destabilize Mg2FeH6. In addition, a detailed study of electronic structure properties, including densities of states (DOS) and charge transfer analysis (AIM), reveals that the doping with Ni, Mn and Co leads to the reduction of the direct band gap of Mg2FeH6.", journal = "Physical Chemistry Chemical Physics", title = "Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure", volume = "16", number = "24", pages = "12356-12361", doi = "10.1039/c4cp01020e" }
Batalović, K., Radaković, J., Belošević-Čavor, J.,& Koteski, V. J.. (2014). Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure. in Physical Chemistry Chemical Physics, 16(24), 12356-12361. https://doi.org/10.1039/c4cp01020e
Batalović K, Radaković J, Belošević-Čavor J, Koteski VJ. Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure. in Physical Chemistry Chemical Physics. 2014;16(24):12356-12361. doi:10.1039/c4cp01020e .
Batalović, Katarina, Radaković, Jana, Belošević-Čavor, Jelena, Koteski, Vasil J., "Transition metal doping of Mg2FeH6 - a DFT insight into synthesis and electronic structure" in Physical Chemistry Chemical Physics, 16, no. 24 (2014):12356-12361, https://doi.org/10.1039/c4cp01020e . .