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Sulfur Adsorption On The Goethite (110) Surface

Author

Listed:
  • S. SIMONETTI

    (Departamento de Mećanica, Universidad Tecnológica Nacional, 11 de Abril 446, 8000 Bahía Blanca, Argentina;
    Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina)

  • D. DAMIANI

    (Departamento de Ing. Química, PLAPIQUI-UNS, CONICET, 8000 Bah½a Blanca, Argentina)

  • G. BRIZUELA

    (Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina)

  • A. JUAN

    (Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina)

Abstract

The electronic structure ofSadsorption on goethite (110) surface has been studied by ASED-MO cluster calculations. ForSlocation, the most exposed surface atoms of goethite surface were selected. The calculations show that the surface offers several places forSadsorption. The most energetically stable system corresponds toSlocation aboveHatom.We studied in detail the configurations that correspond to the higher OP values. For these configurations, theH-SandFe-Scomputed distances are 2.1 and 3.7 Å, respectively. TheH-SandFe-Sare mainly bonding interaction with OP values of 0.156 and 0.034, respectively. TheFe-Sinteraction mainly involvesFe3dx2-y2atomic orbitals with lesser participation ofFe4pyandFe3dyzatomic orbitals. TheO-Sinteraction shows the same bonding and antibonding contributions giving a small OP value. TheO-Sinteraction involvesO2p orbitals. There is an electron transfer to theFeatom from theSatom. On the other hand, there is an electron transfer toSatom from theHandOatoms, respectively.

Suggested Citation

  • S. Simonetti & D. Damiani & G. Brizuela & A. Juan, 2006. "Sulfur Adsorption On The Goethite (110) Surface," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 13(04), pages 387-395.
    • Handle: RePEc:wsi:srlxxx:v:13:y:2006:i:04:n:s0218625x06008359
    DOI: 10.1142/S0218625X06008359
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