Computational Investigation for the Removal of Hydrocarbon Sulfur Compounds by Zinc Oxide Nano-Cage (Zn₁₂O₁₂-NC)

Abstract

One of the most important operations in refineries is a purification operation, and its purpose is to eliminate or reduce sulfur compounds and other disturbing compounds. Diethyl sulfide and benzothiophene pollutants are among the compounds that desulfurization is always associated with problems in the oil industry and their separation requires high costs or new technologies. The aim of this study is to investigate the zinc oxide nano-cage using to identify and remove these pollutants, is simulated and calculated the effects of adsorption, and sensitivity of zinc oxide nano-cage removes diethyl sulfide and benzotiophenine pollutants. To calculate the interaction of pollutants with nano-adsorbent, first all structures are optimized separately, and then the interaction between them is simulated and is optimized their geometric structure. On the zinc oxide nano-cage (Zn₁₂O₁₂-NC), there are two different spatial positions with a bond length of 1.95 and 1.89 Å for the Zn-O bond, as well as another location in the inner cavity of the nano-cage. The thermodynamic and structural parameters have been evaluated and calculated on these three spatial positions with pollutants. The results show that the Zn₁₂O₁₂-NC has no tendency to enter the pollutants into the inner cavity (3rd position) but tend to interact with them in two spatial positions in its outer wall, the aliphatic compound of diethyl sulfide in 2nd position and the aromatic compound of benzotiophenine in the 1st position are better absorbed on the nano-cage and easily lose the H₂S composition.

Keywords:

• Desulfurization
• diethyl sulfide
• benzotiophenine
• zinc oxide nano-cage (Zn₁₂O₁₂-NC)
• thermodynamic parameters

Disclosure statement

No potential conflict of interest was reported by the authors.