为分析煤中有机硫结构对微波的响应规律,采用密度泛函理论研究了煤中典型含硫模型化合物含硫键在不同外加能量场作用下的变化规律和断键特点,进一步理解微波脱硫的机理.结果表明外电场的加入使分子的活性和极性增加,分子中的S-S和C-S键长随外加电场的增强而增大,各基团的谐振频率随外加电场的增强而减小,振动光谱强度也有所变化.因此,作为煤中的有机含硫结构在微波脱硫过程中,需要考虑外加能量场导致分子活性及极性等变化的影响.
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