摘要
采用密度泛函( DFT)方法,在UB3LYP/6- 31 G( d)水平上研究了煤中噻吩型有机硫的热解机理.对热解过程中由于官能团周围环境的不同而形成的二类噻吩自由基进行了量子化学计算,通过对键的Mulliken布居数等计算结果的分析,得到了二类自由基的热解途径.计算结果表明,C S键是热解引发键,热解产物最终为乙炔,含硫部分则较易于与氢自由基结合,以H2 S的形式逸出.
The pyrolysis mechanisms of thiophene in coal have been studied by using Density Functional Theory (DFT) UB3LYP/6-31G(d ) in this paper.Two kinds of thiophene's free radicals which are produced in the pyrolysis process of thiophene functionalities are investigated by quantum chemistry calculation,analysis with the bond Mulliken Population and other calculational results,the mechanisms of pyrolysis of organic sulphur as thiophene in coal are proposed and discussed. The results show that the bond of CS bond is the weakest bond of the system, it will be dissociated first in pyrolysis. The final production is HC CH ,sulphur releases in the form of H_2S.
出处
《煤炭转化》
CAS
CSCD
北大核心
2005年第2期33-35,共3页
Coal Conversion
基金
国家自然科学基金重点资助项目 (90 0 410 0 17)
国家"973"计划项目 (2 0 0 4CB2 1770 4)
