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This article is cited in 1 scientific paper (total in 1 paper)
Metals
Modification of the atomic and electronic structures of palladium as a result of the hydrogen dissolution
L. Yu. Nemirovich-Danchenkoab, O. V. Lopatinaa, L. A. Svyatkina, I. P. Chernova a Tomsk Polytechnic University, Tomsk, Russia
b Tomsk State University of Control Systems and Radioelectronics, Tomsk, Russia
Abstract:
The results of a first-principle study of the features of changes in the atomic and electron structures of palladium as a result of hydrogen dissolution are presented. It is shown that the binding energy of hydrogen in palladium behaves irregularly: with an increase in the hydrogen concentration $x$ = H/Pd up to 0.75, it increases and then decreases, taking negative values at hydrogen concentrations $x$ over 1.5. It was found that, as a result of the dissolution of hydrogen in palladium, charge transfer is observed from Pd atoms to H atoms. The magnitude of this charge transfer increases as palladium becomes saturated by hydrogen.
Keywords:
hydrogen, palladium, binding energy, charge transfer, density of electron states.
Received: 23.03.2021 Revised: 05.04.2021 Accepted: 05.04.2021
Citation:
L. Yu. Nemirovich-Danchenko, O. V. Lopatina, L. A. Svyatkin, I. P. Chernov, “Modification of the atomic and electronic structures of palladium as a result of the hydrogen dissolution”, Fizika Tverdogo Tela, 63:8 (2021), 1015–1023; Phys. Solid State, 63:8 (2021), 1267–1275
Linking options:
https://www.mathnet.ru/eng/ftt8057 https://www.mathnet.ru/eng/ftt/v63/i8/p1015
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Abstract page: | 62 | Full-text PDF : | 54 |
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