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

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• 作者：Zhengyang Gao ; Weijie Yang
• 刊名：Journal of Molecular Modeling
• 出版年：2016
• 出版时间：July 2016
• 年：2016
• 卷：22
• 期：7
• 全文大小：1,949 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023
• 卷排序：22

文摘

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 > CO₂-CS > NO-CS > CS in general. In particular, atomic charge and adsorption energy have good linear relationship in the process of elemental lead adsorption.