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热力发电  2015 

基于密度泛函理论的官能团影响活性炭纤维汞吸附性能研究

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Keywords: 密度泛函理论,汞吸附,活性炭纤维,含氧官能团,活性炭,活性位

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Abstract:

为了降低燃煤电厂汞污染物的排放量,基于量子化学的密度泛函理论(dft)构建了活性炭纤维(acf)平行四碳环模型,以研究不同含氧官能团对acf表面吸附单质汞(hg0)机理的影响。理论计算结果表明:2个位于相邻或相近活性位含同一含氧官能团的acf表面吸附hg0的吸附能基本相同;内酯、羰基和半醌官能团使acf表面对hg0的吸附为化学吸附;羧基、酚羟基官能团则抑制acf表面对hg0的吸附;理论计算结果与试验结果一致,表明密度泛函理论是研究汞吸附性能的一种有效方法。

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