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1.
  • Isaeva, L E, et al. (författare)
  • Dynamic stability of palladium hydride: An ab initio study
  • 2011
  • Ingår i: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY. - : Elsevier Science B.V., Amsterdam.. - 0360-3199. ; 36:1, s. 1254-1258
  • Tidskriftsartikel (refereegranskat)abstract
    • We present results of our ab initio studies of electronic and dynamic properties of ideal palladium hydride PdH and its vacancy ordered defect phase Pd(3)VacH(4) ("Vac" - vacancy on palladium site) with L1(2) crystal structure found experimentally and studied theoretically. Quantum and thermodynamic properties of these hydrides, such as phonon dispersion relations and the vacancy formation enthalpies have been studied. Dynamic stability of the defect phase Pd(3)VacH(4) with respect to different site occupation of hydrogen atoms at the equilibrium state and under pressure was analyzed. It was shown that positions of hydrogen atoms in the defect phase strongly affect its stability and may be a reason for further phase transitions in the defect phase.
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2.
  • Vekilova, Olga, et al. (författare)
  • First-principles study of vacancy-hydrogen interaction in Pd
  • 2009
  • Ingår i: PHYSICAL REVIEW B. - 1098-0121. ; 80:2, s. 024101-
  • Tidskriftsartikel (refereegranskat)abstract
    • 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.
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