Open AccessМодификация атомной и электронной структур палладия в результате растворения водорода
Author(s) -
Л.Ю. Немирович-Данченко,
О.В. Лопатина,
Л.А. Святкин,
И.П. Чернов
Publication year - 2021
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2021.08.51147.059
Subject(s) - palladium , hydrogen , dissolution , chemistry , binding energy , palladium hydride , hydrogen atom , inorganic chemistry , analytical chemistry (journal) , materials science , atomic physics , catalysis , organic chemistry , group (periodic table) , physics
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.