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Modification of the Atomic and Electronic Structures of Palladium as a Result of Hydrogen Dissolution

Статья в журнале

The features of changes in the atomic and electronic structures of palladium as a result of hydrogen dissolution are studied from the first principles. The binding energy of hydrogen in palladium is shown to behave irregularly: it increases as the hydrogen concentration x = H/Pd increases to 0.75 and then it decreases taking negative values at hydrogen concentrations x higher than 1.5. It is found that, as a result of hydrogen dissolution in palladium, a charge transfer from Pd atoms to H atoms is observed. This charge transfer value increases with the hydrogen saturation of palladium.

Журнал:

  • Physics of the Solid State
  • Pleiades Publishing, Ltd. (Москва)
  • Индексируется в Scopus

Библиографическая запись: Modification of the Atomic and Electronic Structures of Palladium as a Result of Hydrogen Dissolution [Electronic resource] / L.Y. Nemirovich-Danchenko [et al.] // Phys. Solid State. - 2021. – Vol. 63. – Iss. 8 . – P. 1267-1275. – DOI: 10.1134/S1063783421080217

Индексируется в:

Год издания:  2021
Страницы:  1267 - 1275
Язык:  Английский
DOI:  10.1134/S1063783421080217