English, Article edition: SULFUR ADSORPTION ON THE GOETHITE (110) SURFACE S. SIMONETTI; D. DAMIANI; G. BRIZUELA; ...

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Physical Description
  • article
Language
  • English

Edition details

Title
  • SULFUR ADSORPTION ON THE GOETHITE (110) SURFACE
Author
  • S. SIMONETTI
  • D. DAMIANI
  • G. BRIZUELA
  • A. JUAN
Physical Description
  • article
Notes
  • 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 Ã…, 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 3dx2-y2 atomic orbitals with lesser participation of Fe 4py and Fe 3dyz 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.
  • Odorization, natural gas, goethite, sulfur, adsorption
  • RePEc:wsi:srlxxx:v:13:y:2006:i:04:p:387-395
Language
  • English
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