Thermodynamic Analysis of a Brown Glass Containing Fe,C and S

摘要

The ground state geometrical of cyclic sulfur molecules S8 has been studied with RHF/6-311 G* of ab initio methods.Gibbs free energy of CO,SO2,S8 and CO2 from 300 to 1673K has been calculated using ab initio method.Besides,the reaction free enthalpies were calculated.The results show that resultants of reaction of CO and SO2 are Ss and CO2 below 1451K and the reaction is spontaneous.Fe2O3 in glass can is reduced into FeO whose redox number is negative.The Gibbs free energy of FeO is smaller than that of FeS while chemical stability of FeO is higher than that of FeS.Structures of cycle sulfur are versatile.Bond energy of S8,S12 and S18 is broken,which need high energy.When small sulfur ring molecules be formed,the chemical and heat stability of S8 are improved.