INQUISUR   21779
INSTITUTO DE QUIMICA DEL SUR
Unidad Ejecutora - UE
artículos
Título:
Theoretical study of SO2 adsorption on goethite (110) surface
Autor/es:
ZUBIETA, CAROLINA EDITH; FORTUNATO, LEANDRO; BELELLI PATRICIA GABRIELA; FERULLO, RICARDO MARIO
Revista:
APPLIED SURFACE SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2014 vol. 314 p. 558 - 563
ISSN:
0169-4332
Resumen:
Adsorption of SO2 on fully hydrated and partially dehydrated (1 1 0) surface of goethite (-FeOOH) has been investigated using density functional theory (DFT) and periodic conditions. Different degrees of dehydration were modeled by eliminating one or two water molecules from the fully hydrated surface. Calculations indicate that SO2 shows preference to adsorb on dehydrated surface and the transformation to surface sulfite, bisulfite and sulfate was observed. In particular, surface sulfite can be formed over a variety of different dehydrated surfaces as monodentate and bidentate complexes. Theoretical vibrational frequencies of all the species have also been computed. Taking into account all the structures, we found frequency values within the 650?1030 cm−1 region due to S OFe stretching, and between 1010 and 1190 cm−1 due to S O stretching. Furthermore, monodentate mononuclear and bidentate binuclear sulfite complexes present distinctive features at low frequencies (600?700 cm−1).