First-principles study of vacancy-hydrogen interaction in Pd
2009 (English)In: PHYSICAL REVIEW B, ISSN 1098-0121, Vol. 80, no 2, 024101- p.Article in journal (Refereed) Published
Hydrogen absorption in face-centered-cubic palladium is studied from first principles, with particular focus on interaction between hydrogen atoms and vacancies, formation of hydrogen-vacancy complexes, and multiple hydrogen occupancy of a Pd vacancy. Vacancy formation energy in the presence of hydrogen, hydrogen trapping energy, and vacancy formation volume have been calculated and compared to existing experimental data. We show that a vacancy and hydrogen atoms form stable complexes. Further we have studied the process of hydrogen diffusion into the Pd vacancy. We find the energetically preferable position for hydrogen to reside in the palladium unit cell in the presence of a vacancy. The possibility of the multiple hydrogen occupancy (up to six hydrogen atoms) of a monovacancy is elucidated. This theoretical finding supports experimental indication of the appearance of superabundant vacancy complexes in palladium in the presence of hydrogen.
Place, publisher, year, edition, pages
2009. Vol. 80, no 2, 024101- p.
density functional theory, diffusion, hydrogen, palladium, vacancies (crystal)
IdentifiersURN: urn:nbn:se:liu:diva-19890DOI: 10.1103/PhysRevB.80.024101OAI: oai:DiVA.org:liu-19890DiVA: diva2:231620
Olga Vekilova, D I Bazhanov, Sergey Simak and Igor Abrikosov, First-principles study of vacancy-hydrogen interaction in Pd, 2009, PHYSICAL REVIEW B, (80), 2, 024101.
Copyright: American Physical Society