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SULFUR ADSORPTION ON THE GOETHITE (110) SURFACE

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

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D. DAMIANI

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

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G. BRIZUELA

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

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, and

A. JUAN

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

Corresponding author.

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https://doi.org/10.1142/S0218625X06008359Cited by:3 (Source: Crossref)

Abstract

The electronic structure of S adsorption on goethite (110) surface has been studied by ASED-MO cluster calculations. For S location, the most exposed surface atoms of goethite surface were selected. The calculations show that the surface offers several places for S adsorption. The most energetically stable system corresponds to S location above H atom.

We studied in detail the configurations that correspond to the higher OP values. For these configurations, the H-S and Fe-S computed distances are 2.1 and 3.7 Å, respectively. The H-S and Fe-S are mainly bonding interaction with OP values of 0.156 and 0.034, respectively. The Fe-S interaction mainly involves Fe 3d_x2-y2 atomic orbitals with lesser participation of Fe 4p_y and Fe 3d_yz atomic orbitals. The O-S interaction shows the same bonding and antibonding contributions giving a small OP value. The O-S interaction involves O 2p orbitals. There is an electron transfer to the Fe atom from the S atom. On the other hand, there is an electron transfer to S atom from the H and O atoms, respectively.

Keywords:

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