The formation of the Ti substituted Mg2Ni alloys, a promising hydrogen storage material for various applications is studied in detail. Mg1.95Ti0.05Ni alloy and ribbons are successfully prepared by vacuum arc melting and melt spinning methods. The phases, microstructures, and thermal behavior of the alloys and ribbons are characterized by XRD, SEM, TEM, DTA/TG. Sievert-type apparatus is used to study hydrogen sorption properties. Apart from the dominant Mg2Ni phase, the formation of MgNi2, Mg, and Ni3Ti phases is seen in both Mg1·95Ti0·05Ni alloy and ribbons. During the initial three cycles, Mg1·95Ti0·05Ni ribbons showed 2 wt % hydrogen storage capacity. To explain the atomic-scale influence of Ti dopant in the studied alloys and hydrides, FP(L)APW + lo method based on Density Functional Theory (DFT) is applied to Mg2-xTixNi (x = 0.25 and 0.5) alloys and Mg2-xTixNiH4 (x = 0.25 and 0.5) hydrides. An increase in the Ti dopant on the Mg site leads to the hydrides destabilization. Bader's c...harge density topology analysis provides insight into the charge transfer and bonding between the constituent atoms.
Keywords:
Density functional theory / Hydrogen storage / MgNi based Alloy / Structural analysis / Wien2k
Source:
International Journal of Hydrogen Energy, 2023
Funding / projects:
Ministry of Education, Science and Technological Development of the Republic of Serbia
Scientific and Technological Research Council of Turkey (TUBITAK) - [Project No #218M231]
Office of Scientific Research Projects of Karadeniz Technical University [No #FDK- 2018-7744 and #FBA-2019-856]
TY - JOUR
AU - Sunbul, Sefa Emre
AU - Icin, Kursat
AU - Paskaš Mamula, Bojana
AU - Radaković, Jana
AU - Ozturk, Sultan
AU - Batalović, Katarina
PY - 2023
UR - https://vinar.vin.bg.ac.rs/handle/123456789/10703
AB - The formation of the Ti substituted Mg2Ni alloys, a promising hydrogen storage material for various applications is studied in detail. Mg1.95Ti0.05Ni alloy and ribbons are successfully prepared by vacuum arc melting and melt spinning methods. The phases, microstructures, and thermal behavior of the alloys and ribbons are characterized by XRD, SEM, TEM, DTA/TG. Sievert-type apparatus is used to study hydrogen sorption properties. Apart from the dominant Mg2Ni phase, the formation of MgNi2, Mg, and Ni3Ti phases is seen in both Mg1·95Ti0·05Ni alloy and ribbons. During the initial three cycles, Mg1·95Ti0·05Ni ribbons showed 2 wt % hydrogen storage capacity. To explain the atomic-scale influence of Ti dopant in the studied alloys and hydrides, FP(L)APW + lo method based on Density Functional Theory (DFT) is applied to Mg2-xTixNi (x = 0.25 and 0.5) alloys and Mg2-xTixNiH4 (x = 0.25 and 0.5) hydrides. An increase in the Ti dopant on the Mg site leads to the hydrides destabilization. Bader's charge density topology analysis provides insight into the charge transfer and bonding between the constituent atoms.
T2 - International Journal of Hydrogen Energy
T1 - Theoretical and experimental study of the titanium substituted Mg2-xTixNi alloys and Mg2-xTixNiH4 hydrides
DO - 10.1016/j.ijhydene.2023.01.323
ER -
@article{
author = "Sunbul, Sefa Emre and Icin, Kursat and Paskaš Mamula, Bojana and Radaković, Jana and Ozturk, Sultan and Batalović, Katarina",
year = "2023",
abstract = "The formation of the Ti substituted Mg2Ni alloys, a promising hydrogen storage material for various applications is studied in detail. Mg1.95Ti0.05Ni alloy and ribbons are successfully prepared by vacuum arc melting and melt spinning methods. The phases, microstructures, and thermal behavior of the alloys and ribbons are characterized by XRD, SEM, TEM, DTA/TG. Sievert-type apparatus is used to study hydrogen sorption properties. Apart from the dominant Mg2Ni phase, the formation of MgNi2, Mg, and Ni3Ti phases is seen in both Mg1·95Ti0·05Ni alloy and ribbons. During the initial three cycles, Mg1·95Ti0·05Ni ribbons showed 2 wt % hydrogen storage capacity. To explain the atomic-scale influence of Ti dopant in the studied alloys and hydrides, FP(L)APW + lo method based on Density Functional Theory (DFT) is applied to Mg2-xTixNi (x = 0.25 and 0.5) alloys and Mg2-xTixNiH4 (x = 0.25 and 0.5) hydrides. An increase in the Ti dopant on the Mg site leads to the hydrides destabilization. Bader's charge density topology analysis provides insight into the charge transfer and bonding between the constituent atoms.",
journal = "International Journal of Hydrogen Energy",
title = "Theoretical and experimental study of the titanium substituted Mg2-xTixNi alloys and Mg2-xTixNiH4 hydrides",
doi = "10.1016/j.ijhydene.2023.01.323"
}
Sunbul, S. E., Icin, K., Paskaš Mamula, B., Radaković, J., Ozturk, S.,& Batalović, K.. (2023). Theoretical and experimental study of the titanium substituted Mg2-xTixNi alloys and Mg2-xTixNiH4 hydrides. in International Journal of Hydrogen Energy.
https://doi.org/10.1016/j.ijhydene.2023.01.323
Sunbul SE, Icin K, Paskaš Mamula B, Radaković J, Ozturk S, Batalović K. Theoretical and experimental study of the titanium substituted Mg2-xTixNi alloys and Mg2-xTixNiH4 hydrides. in International Journal of Hydrogen Energy. 2023;.
doi:10.1016/j.ijhydene.2023.01.323 .
Sunbul, Sefa Emre, Icin, Kursat, Paskaš Mamula, Bojana, Radaković, Jana, Ozturk, Sultan, Batalović, Katarina, "Theoretical and experimental study of the titanium substituted Mg2-xTixNi alloys and Mg2-xTixNiH4 hydrides" in International Journal of Hydrogen Energy (2023),
https://doi.org/10.1016/j.ijhydene.2023.01.323 . .
