Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study

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