Effect of H2O, SO2 and CO2 on PbO adsorption in CaO surface during sewage sludge combustion

被引：0
|
作者：
Shi Y.-L. [1 ]
He X.-F. [1 ]
Wang Y.-L. [1 ]
Qiao X.-L. [1 ]
Jia L. [1 ]
Jin Y. [1 ]
机构：
[1] School of Electrical and Power Engineering, Taiyuan University of Technology, Taiyuan
来源：
Ranliao Huaxue Xuebao/Journal of Fuel Chemistry and Technology | 2023年 / 51卷 / 09期
基金：
中国国家自然科学基金;
关键词：
adsorption; CaO; DFT; flue gas components; PbO;
D O I：
10.19906/j.cnki.JFCT.2023001
中图分类号：
学科分类号：
摘要：
The effect of flue gas components on the adsorption of PbO on the surface of CaO(001) during sewage sludge combustion was studied by DFT (Density Functional Theory). The calculation results show that O apex on the surface of CaO(001) is the active site of the adsorption of PbO molecules, H2O molecules, SO2 molecules and CO2 molecules. The presences of H2O molecules, SO2 molecules and CO2 molecules increase the adsorption energy of PbO molecules on the surface of CaO(001) by 71.42, 19.589 and 46.431 kJ/mol, respectively. OH group and local Ca(OH)2 surface structure formed by H2O molecules during the adsorption process are conducive to the adsorption of PbO molecules. Density of state orbitals of OS atom in SO2 molecule and Osurf atom on the surface of CaO(001) overlap with the orbitals of Pb atom, making the adsorption of PbO molecules on the surface more stable. CO3 group formed by CO2 molecules pre-adsorbed on the surface of CaO(001) has a strong adsorption effect on PbO molecules, making PbO molecules more stable adsorption on the surface of CaO(001). © 2023 Science Press. All rights reserved.
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页码：1240 / 1249
页数：9
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