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

doi:10.3390/nano9050715

Open AccessArticle

Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study

by

Etienne Paul Hessou

^1,2,

Miguel Ponce-Vargas

³

,

Jean-Baptiste Mensah

²,

Frederik Tielens

^4,*

,

Juan Carlos Santos

^5,* and

Michael Badawi

^1,*

¹

Laboratoire de Physique et Chimie Théoriques, Faculté des Sciences et Technologies, CNRS, Université de Lorraine, Boulevard des Aiguillettes, 54500 Vandoeuvre-lès-Nancy, France

²

Laboratoire de Chimie Théorique et de Spectroscopie Moléculaire, Université d’Abomey-Calavi, 03 BP 3409 Cotonou, Benin

³

Institut de Chimie Moléculaire de Reims, Université de Reims Champagne-Ardenne, 51687 Reims, France

⁴

Chemistry (ALGC), Vrije Universiteit Brussel, Pleinlaan 2, B-1050 Brussel, Belgium

⁵

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; https://doi.org/10.3390/nano9050715

Submission received: 13 April 2019 / Revised: 26 April 2019 / Accepted: 30 April 2019 / Published: 8 May 2019

(This article belongs to the Special Issue Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry)

Download

Browse Figures

Versions Notes

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.

Keywords: ab initio; zeolite; faujasite; copper; silver; alkali metals; sulfur compounds; DBDS

Graphical Abstract

Share and Cite

MDPI and ACS Style

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. https://doi.org/10.3390/nano9050715

AMA Style

Hessou EP, Ponce-Vargas M, Mensah J-B, Tielens F, Santos JC, Badawi M. Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study. Nanomaterials. 2019; 9(5):715. https://doi.org/10.3390/nano9050715

Chicago/Turabian Style

Hessou, Etienne Paul, Miguel Ponce-Vargas, Jean-Baptiste Mensah, Frederik Tielens, Juan Carlos Santos, and Michael Badawi. 2019. "Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study" Nanomaterials 9, no. 5: 715. https://doi.org/10.3390/nano9050715

APA Style

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

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

Article Menu

Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study

Abstract

Share and Cite

Article Metrics

Article Access Statistics

Further Information

Guidelines

MDPI Initiatives

Follow MDPI