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Hydrogen chemisorption on palladium surface in a high electric field

Wybrane pełne teksty z tego czasopisma
Identyfikatory
Warianty tytułu
Konferencja
Surface Physics and Thin-Films Structure Seminar ; 17-21.05.2005 ; Szklarska Poręba, Poland
Języki publikacji
EN
Abstrakty
EN
Interaction of hydrogen with palladium surface in the presence of high electric field leads to the formation of complexes, which have been recorded as PdHx + (x = 1, 2, 3, 4). In the present work, quantum chemical calculations with Becke's three parameter hybrid functional using the LYP correlation functional (B3LYP) for hydrogen interaction with both single palladium atom and four- or six-atom clusters (such us tetra- and octahedral voids) have been performed. The binding energies, ionization potentials and free-space dipole moments for PdHx (x = 1, 2, 3, 4) molecules have been determined and the "critical" field values, characteristic of palladium hydrides field dissociation have been determined. The model of hydrogen adsorption in the threefold hollow site on the surface together with a subsurface interstitial chemisorption has been discussed. It has been found that hydrogen is bound more strongly in the tetrahedral void than in the octahedral one.
Czasopismo
Rocznik
Strony
375--383
Opis fizyczny
Bibliogr. 16 poz., wykr.
Twórcy
  • Institute of Physics, Jan Długosz University, al. Armii Krajowej 13/15, 42-200 Częstochowa, Poland
  • Institute of Physics, Jan Długosz University, al. Armii Krajowej 13/15, 42-200 Częstochowa, Poland
  • Institute of Physics, Jan Długosz University, al. Armii Krajowej 13/15, 42-200 Częstochowa, Poland
Bibliografia
  • [1] Conrad H., Ertl G., Latta E.E., Adsorption of hydrogen on palladium single crystal surfaces, Surface Science 41(2), 1974, pp. 435-46.
  • [2] Behm R.J., Christmann K., Ertl G., Adsorption of hydrogen on Pd(100), Surface Science 99(2), 1980,pp.320-40.
  • [3] Kiskinova M., Bliznakov G., Surnev L., Hydrogen adsorption on a clean palladium ribbon; Thermal desorption and work function measui^ements, Surface Science 94(1), 1980, pp. 169-78.
  • [4] Cattania M.G., Penka V., Behm R.J., Christmann K., Ertl G., Interaction of hydrogen with a palladium (110) surface, Surface Science 126(1-3), 1983, pp. 382-91.
  • [5] Gdowski G.E., Felter T.E., Stulen R.H., Effect of surface temperature on the sorption of hydrogen by Pd(111), Surface Science 181(3), 1987, pp. L147-55.
  • [6] He J.W., Harrington D.A., Griffiths K., Norton P.R., The interaction of hydrogen with a Pd(100) surface, Surface Science 198(3), 1988, pp. 413-30.
  • [7] Felter T.E., Foiles S.M., Daw M.S., Stulen R.H., Order-disorder transitions and sub surface occupation for hydrogen on Pd(111), Surface Science 171(1), 1986, L379-86.
  • [8] Dus R., Nowicka E., Wolfram Z., Surface phenomena and isotope effects at low temperature palladium hydride formation and during its decomposition, Surface Science 216(1-2), 1989, pp. 1-13.
  • [9] Kapur S., Müller E.W., Occurrence of metal hydrides in slow field evaporation, Surface Science 66(1), 1977, pp. 45-55.
  • [10] Stępien Z. M., Tsong T.T., Formation of metal hydride ions in low-temperature field evaporation, Surface Science 409(1), 1998, pp. 57-68.
  • [11] Frisch M., Foresman J., Frisch A., Gaussian 98 Programmer's Reference, Gaussian Inc., Pittsburgh, USA 1998.
  • [12] Becke A.D., Density-functional thermochemistry. III. The role of exact exchange, Journal of Chemical Physics 98(7), 1993, p. 5648.
  • [13] Lee C., Yang W., Parr R.G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B: Condensed Matter 37(2), 1988, pp. 785-9.
  • [14] VOSKO S.H. , WiLK L. , Nusair M., Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics 58(8), 1980, pp. 1200-11.
  • [15] Stevens W., Basch H., Krauss J., Compact effective potentials and efficient shared-exponent basis sets for the first- and second-row atoms, Journal of Chemical Physics 81(12), 1984, pp. 6026-33.
  • [16] Dong W., Ledentu V., Sautet Ph., Eichler A., Hafner J., Hydrogen adsorption on palladium: a comparative theoretical study of different surfaces, Surface Science 411(1-2), 1998, pp. 123-36.
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BWA0-0006-0036
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