本文应用量子化学密度泛函理论B3PW91方法,在lanl2dz基组水平上研究了飞灰中未燃尽炭表面对汞的微观吸附机理.建立了表征未燃尽炭的饱和簇模型,讨论了该簇模型在不同的情况下对汞的吸附作用,计算得出吸附能,并做出了相关的实验解释.结果表明量子化学的理论计算是揭示汞等痕量元素的吸附机理以及筛选合适吸附剂的一种有效方法.
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