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Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study

Laboratoire de Physique et Chimie Théoriques, Faculté des Sciences et Technologies, CNRS, Université de Lorraine, Boulevard des Aiguillettes, 54500 Vandoeuvre-lès-Nancy, France
Laboratoire de Chimie Théorique et de Spectroscopie Moléculaire, Université d’Abomey-Calavi, 03 BP 3409 Cotonou, Benin
Institut de Chimie Moléculaire de Reims, Université de Reims Champagne-Ardenne, 51687 Reims, France
Chemistry (ALGC), Vrije Universiteit Brussel, Pleinlaan 2, B-1050 Brussel, Belgium
Laboratorio de Corrosión, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 330, 8370186 Santiago, Chile
Authors to whom correspondence should be addressed.
Nanomaterials 2019, 9(5), 715;
Received: 13 April 2019 / Revised: 26 April 2019 / Accepted: 30 April 2019 / Published: 8 May 2019
PDF [1572 KB, uploaded 8 May 2019]


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. View Full-Text
Keywords: ab initio; zeolite; faujasite; copper; silver; alkali metals; sulfur compounds; DBDS ab initio; zeolite; faujasite; copper; silver; alkali metals; sulfur compounds; DBDS

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Hessou, E.P.; Ponce-Vargas, M.; Mensah, J.-B.; Tielens, F.; Santos, J.C.; Badawi, M. Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study. Nanomaterials 2019, 9, 715.

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