Artículo
Theoretical study of SO2 adsorption on goethite (1 1 0) surface
Zubieta, Carolina Edith
; Fortunato, Leandro Federico
; Belelli, Patricia Gabriela
; Ferullo, Ricardo
Fecha de publicación:
07/2014
Editorial:
Elsevier Science
Revista:
Applied Surface Science
ISSN:
0169-4332
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Adsorption of SO2 on fully hydrated and partially dehydrated (1 1 0) surface of goethite (α-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 SOFe stretching, and between 1010 and 1190 cm−1 due to SO stretching. Furthermore, monodentate mononuclear and bidentate binuclear sulfite complexes present distinctive features at low frequencies (600–700 cm−1).
Palabras clave:
Feooh
,
So2
,
Density Functional Calculations
,
Surface Vacancies
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Identificadores
Colecciones
Articulos(IFISUR)
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos de INSTITUTO DE FISICA DEL SUR
Articulos(INQUISUR)
Articulos de INST.DE QUIMICA DEL SUR
Articulos de INST.DE QUIMICA DEL SUR
Citación
Zubieta, Carolina Edith; Fortunato, Leandro Federico; Belelli, Patricia Gabriela; Ferullo, Ricardo; Theoretical study of SO2 adsorption on goethite (1 1 0) surface; Elsevier Science; Applied Surface Science; 314; 7-2014; 558-563
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