Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study

Area of Science:

• Materials Science
• Chemical Engineering
• Physical Chemistry

Background:

• Dibenzyl disulfide (DBDS) is a common mineral oil stabilizer.
• DBDS in electrical transformer oil contributes to copper corrosion and copper sulfide formation.
• Preventing copper corrosion in transformers is crucial for operational longevity.

Purpose of the Study:

• To investigate the efficacy of various MY zeolites (M = Li, Na, K, Cs, Cu, Ag) in adsorbing dibenzyl disulfide (DBDS).
• To identify optimal zeolite structures for mitigating DBDS-induced copper corrosion in electrical transformer oils.

Main Methods:

• Density Functional Theory with DFT+D dispersion correction (DFT+D) calculations were employed.
• Adsorption of DBDS on different MY zeolite frameworks was systematically studied.
• Interaction energies and S-S bond activation were analyzed to assess adsorption performance.

Main Results:

• CsY, AgY, and CuY zeolites demonstrated significant potential for DBDS adsorption.
• These zeolites offered the best balance between high interaction energies and minimal S-S bond activation.
• The findings highlight the selective adsorption capabilities of specific metal-exchanged zeolites.

Conclusions:

• CsY, AgY, and CuY zeolites are identified as highly promising adsorbents for dibenzyl disulfide.
• These zeolites can effectively prevent DBDS-related copper corrosion in transformer oils.
• The study provides a theoretical basis for developing advanced materials for transformer oil stabilization.