Structural analysis of Ca_nO_n-1S cluster of dolomite desulfurization

Abstract

Using first-principles calculation method and comparing the difference between the free energy, the binding energy and electronic energy, the paper obtained CanOn-1S clusters is possible by the presence of CaO to CaS desulfurization process. Compared with the (CaO) n clusters, CanOn-1S clusters is in the lower energy side and the reaction has a tendency to lower energy spontaneously. As an excessive state, CanOn-1S clusters forms before the nucleation CaS. According to analyze HOMO-LUMO energy difference, its chemical activity is higher than (CaO) n.

Keywords

• dolomite
• structure analyses
• desulfurization
• chemical activity
• free energy