INVESTIGADORES
JUAN Alfredo
artículos
Título:
SULFUR ADSORPTION ON THE GOETHITE (110) SURFACE
Autor/es:
S. SIMONETTI; D. DAMIANI; G. BRIZUELA; A. JUAN
Revista:
SURFACE REVIEW AND LETTERS
Editorial:
World Scientific
Referencias:
Lugar: Singapore; Año: 2006 vol. 13 p. 1 - 9
ISSN:
0218-625X
Resumen:
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, respectively 2.1 and 3.7 Å. 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 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.
