Dibenzyl disulfide adsorption on cationic exchanged faujasites: A DFT study

Etienne Paul Hessou, Miguel Ponce-Vargas, Jean Baptiste Mensah, Frederik Tielens, Juan Carlos Santos, Michael Badawi

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

Although dibenzyl disulfide (DBDS) is used as a mineral oil stabilizer, its presence in electrical transformer oil is associated as one of the major causes of copper corrosion and subsequent formation of copper sulfide. In order to prevent these undesirable processes, MY zeolites (with M = Li, Na, K, Cs, Cu or Ag) are proposed to adsorb molecularly DBDS. In this study, different MY zeolites are investigated at the DFT+D level in order to assess their ability in DBDS adsorption. It was found that CsY, AgY and CuY exhibit the best compromise between high interaction energies and limited S-S bond activation, thus emerging as optimal adsorbents for DBDS.

Idioma originalEnglish
Número de artículo715
PublicaciónNanomaterials
Volumen9
N.º5
DOI
EstadoPublished - 1 may 2019

Huella dactilar

Zeolites
Discrete Fourier transforms
Copper corrosion
Adsorption
Insulating oil
Mineral oils
Adsorbents
Chemical activation
Copper
Mineral Oil
Sulfides
dibenzyl disulfide
faujasite

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Materials Science(all)

Citar esto

Hessou, E. P., Ponce-Vargas, M., Mensah, J. B., Tielens, F., Santos, J. C., & Badawi, M. (2019). Dibenzyl disulfide adsorption on cationic exchanged faujasites: A DFT study. Nanomaterials, 9(5), [715]. https://doi.org/10.3390/nano9050715
Hessou, Etienne Paul ; Ponce-Vargas, Miguel ; Mensah, Jean Baptiste ; Tielens, Frederik ; Santos, Juan Carlos ; Badawi, Michael. / Dibenzyl disulfide adsorption on cationic exchanged faujasites : A DFT study. En: Nanomaterials. 2019 ; Vol. 9, N.º 5.
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abstract = "Although dibenzyl disulfide (DBDS) is used as a mineral oil stabilizer, its presence in electrical transformer oil is associated as one of the major causes of copper corrosion and subsequent formation of copper sulfide. In order to prevent these undesirable processes, MY zeolites (with M = Li, Na, K, Cs, Cu or Ag) are proposed to adsorb molecularly DBDS. In this study, different MY zeolites are investigated at the DFT+D level in order to assess their ability in DBDS adsorption. It was found that CsY, AgY and CuY exhibit the best compromise between high interaction energies and limited S-S bond activation, thus emerging as optimal adsorbents for DBDS.",
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Hessou, EP, Ponce-Vargas, M, Mensah, JB, Tielens, F, Santos, JC & Badawi, M 2019, 'Dibenzyl disulfide adsorption on cationic exchanged faujasites: A DFT study', Nanomaterials, vol. 9, n.º 5, 715. https://doi.org/10.3390/nano9050715

Dibenzyl disulfide adsorption on cationic exchanged faujasites : A DFT study. / Hessou, Etienne Paul; Ponce-Vargas, Miguel; Mensah, Jean Baptiste; Tielens, Frederik; Santos, Juan Carlos; Badawi, Michael.

En: Nanomaterials, Vol. 9, N.º 5, 715, 01.05.2019.

Resultado de la investigación: Article

TY - JOUR

T1 - Dibenzyl disulfide adsorption on cationic exchanged faujasites

T2 - A DFT study

AU - Hessou, Etienne Paul

AU - Ponce-Vargas, Miguel

AU - Mensah, Jean Baptiste

AU - Tielens, Frederik

AU - Santos, Juan Carlos

AU - Badawi, Michael

PY - 2019/5/1

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AB - Although dibenzyl disulfide (DBDS) is used as a mineral oil stabilizer, its presence in electrical transformer oil is associated as one of the major causes of copper corrosion and subsequent formation of copper sulfide. In order to prevent these undesirable processes, MY zeolites (with M = Li, Na, K, Cs, Cu or Ag) are proposed to adsorb molecularly DBDS. In this study, different MY zeolites are investigated at the DFT+D level in order to assess their ability in DBDS adsorption. It was found that CsY, AgY and CuY exhibit the best compromise between high interaction energies and limited S-S bond activation, thus emerging as optimal adsorbents for DBDS.

KW - Ab initio

KW - Alkali metals

KW - Copper

KW - DBDS

KW - Faujasite

KW - Silver

KW - Sulfur compounds

KW - Zeolite

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