Effects of CO/CO2/NO on elemental lead adsorption on carbonaceous surfaces

被引：22

作者：

Gao, Zhengyang ^{[1
]}

Yang, Weijie ^{[1
]}

机构：

[1] North China Elect Power Univ, Sch Energy & Power Engn, Baoding 071003, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2016年 / 22卷 / 07期

关键词：

Adsorption; Carbonaceous surface; DFT; Elemental lead; MERCURY ADSORPTION; CO DESORPTION; POLLUTION; MECHANISM; TOXICITY; SHANGHAI; BINDING;

D O I：

10.1007/s00894-016-3023-z

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The adsorption processes of elemental lead on carbonaceous surfaces which adsorbed CO/CO2/NO flue gases were investigated to understand the effects of CO/CO2/NO on elemental lead adsorption on carbonaceous surfaces with density functional theory. All calculations including optimizations, energies, and frequencies were conducted at B3PW91 density functional theory level, utilizing SDD basis set for lead and 6-31G(d) Pople basis set for other atoms. The results indicate that CO, CO2, and NO can promote the adsorption of elemental lead on the carbonaceous surface, but probably compete for adsorption sites with elemental lead. The promotion effects on adsorption can be attributed to active sites on the carbonaceous surface rather than flue gas adsorption on the carbonaceous surface. In addition, the adsorption order of three kinds of flue gas on the carbonaceous surface is CO2 > NO > CO > Pb on average. Furthermore, the enhancement order of three kinds of flue gas on the elemental lead adsorption on carbonaceous surfaces is CO-CS > CO2CS > NO-CS > CS in general. In particular, atomic charge and adsorption energy have good linear relationship in the process of elemental lead adsorption.

引用

页数：11

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