TY  - CONF
AU  - Batalović, Katarina
AU  - Antanasijević, Tanja
AU  - Pašti, Igor
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12477
AB  - Interaction of nickel and nickel alloys with hydrogen is a topic of interest in hydrogen production
and storage, and also due to the unwanted hydrogen embattlement in the nickel-containing alloys.
The strength of the metal-hydrogen bond plays a crucial role in electrocatalysis or hydrogen
sorption; therefore, correlating electronic structure and stability of metal hydrides is of broad
interest for material design. We present a theoretical investigation of the interaction of nickel with
hydrogen, concentrating on the influence of volume and chemical surroundings on the electronic
structure and magnetism in the studied systems. Density functional theory calculations are done
using the all-electron FPLAPW method, as included in the Wien2k program. In addition to various
concentrations of hydrogen in the nickel, the influence of Hf and Pt on the structure, bulk modulus,
and stability are examined. By augmenting these calculations with data from the NOMAD archive,
we also search for structure-property relations and trends in numerous nickel-metal-hydride
systems.
C3  - TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book
T1  - DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys
SP  - 235
EP  - 240
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12477
ER  - 

@conference{
author = "Batalović, Katarina and Antanasijević, Tanja and Pašti, Igor",
year = "2023",
abstract = "Interaction of nickel and nickel alloys with hydrogen is a topic of interest in hydrogen production
and storage, and also due to the unwanted hydrogen embattlement in the nickel-containing alloys.
The strength of the metal-hydrogen bond plays a crucial role in electrocatalysis or hydrogen
sorption; therefore, correlating electronic structure and stability of metal hydrides is of broad
interest for material design. We present a theoretical investigation of the interaction of nickel with
hydrogen, concentrating on the influence of volume and chemical surroundings on the electronic
structure and magnetism in the studied systems. Density functional theory calculations are done
using the all-electron FPLAPW method, as included in the Wien2k program. In addition to various
concentrations of hydrogen in the nickel, the influence of Hf and Pt on the structure, bulk modulus,
and stability are examined. By augmenting these calculations with data from the NOMAD archive,
we also search for structure-property relations and trends in numerous nickel-metal-hydride
systems.",
journal = "TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book",
title = "DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys",
pages = "235-240",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12477"
}

Batalović, K., Antanasijević, T.,& Pašti, I.. (2023). DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys. in TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book, 235-240.
https://hdl.handle.net/21.15107/rcub_vinar_12477

Batalović K, Antanasijević T, Pašti I. DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys. in TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book. 2023;:235-240.
https://hdl.handle.net/21.15107/rcub_vinar_12477 .

Batalović, Katarina, Antanasijević, Tanja, Pašti, Igor, "DFT Study of Hydrogen Interaction With Nickel and Nickel Alloys" in TICMET23 : the 5th international conference of materials and engineering technology : Proceeding Book (2023):235-240,
https://hdl.handle.net/21.15107/rcub_vinar_12477 .