Abstract

The possibility of adsorption of polluting gases (nitrogen dioxide, methane, ammonia, sulfur dioxide, hydrogen sulfide, ozone, carbon monoxide, carbon monoxide, chlorine) on the surface of iron-containing PAN was evaluated. A model of an iron-containing PAN cluster has been built. The method of molecular modeling was used to determine the thermodynamic parameters of systems: Fe-PAN cluster–gas molecule, Fe-PAN cluster–oxygen molecule, Fe-PAN cluster–water molecule, Fe-PAN cluster–oxygen molecule–gas molecule, Fe-PAN cluster – water molecule is a gas molecule and their comparison is made. The effect of oxygen on polluting gases adsorption on the iron-containing PAN cluster surface is revealed, while the influence of water molecules in the immediate vicinity of the cluster is not observed. The capability of iron-containing PAN to adsorb chlorine and carbon monoxide has been revealed in our calculations.

中文翻译：

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含铁聚丙烯腈表面污染物的吸附

摘要

评估了污染气体（二氧化氮，甲烷，氨，二氧化硫，硫化氢，臭氧，一氧化碳，一氧化碳，氯气）在含铁PAN表面上的吸附可能性。已经建立了含铁PAN簇的模型。分子建模方法用于确定系统的热力学参数：Fe-PAN簇-气体分子，Fe-PAN簇-氧分子，Fe-PAN簇-水分子，Fe-PAN簇-氧分子-气体分子， Fe-PAN簇–水分子是气体分子，进行了比较。揭示了氧对含铁PAN团簇表面吸附的污染气体的影响，而未观察到紧邻簇团的水分子的影响。