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THE ADSORPTION AND BONDING OFH2SON THEα-FeOOH(110)SURFACE

Author

Listed:
  • S. SIMONETTI

    (Departamento de Mecánica, UTN-FRBB, 11 de Abril 461, 8000 Bahía Blanca, Argentina;
    Departamento de Física, UNS, Av. Alem 1253, 8000 Bahía Blanca, Argentina)

  • D. DAMIANI

    (Departamento de Ing. Química, PLAPIQUI-UNS, CONICET, Argentina)

  • A. JUAN

    (Departamento de Física, UNS, Av. Alem 1253, 8000 Bahía Blanca, Argentina)

  • G. BRIZUELA

    (Departamento de Física, UNS, Av. Alem 1253, 8000 Bahía Blanca, Argentina)

Abstract

The electronic structure ofH2Sadsorbed on the goethite (110) surface has been studied by ASED-MO cluster calculations. We have studied both the perpendicular and the parallelH2Smolecular adsorption on theFeOOH(110)surface. We have analyzed the adsorption configuration energies including rotation. The parallel species does not rotate during adsorption and corresponds to the most stable configuration. We have also studied the bonding contributions for the minimum energy configuration and the density of states plots.

Suggested Citation

  • S. Simonetti & D. Damiani & A. Juan & G. Brizuela, 2007. "THE ADSORPTION AND BONDING OFH2SON THEα-FeOOH(110)SURFACE," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 14(02), pages 209-217.
    • Handle: RePEc:wsi:srlxxx:v:14:y:2007:i:02:n:s0218625x0700927x
    DOI: 10.1142/S0218625X0700927X
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