Activated carbon; Calcium oxide; DFT calculation; Gas phase PCDD/Fs; Air Pollutants; Adsorption; Air Pollutants/chemistry; Incineration; Adsorption performance; Adsorption properties; Density-functional theory calculations; Electron transfer; Gas phase polychlorinated dibenzo-p-dioxin and dibenzofuran; Polychlorinated dibenzo-p-dioxin and dibenzofuran; Pollution
Abstract :
[en] Calcium oxide (CaO), utilized in semi-dry/dry desulfurization systems at municipal solid waste incineration (MSWI) plants, demonstrates some capability to remove polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs). This study assessed the gas-phase PCDD/F removal performance of CaO, activated carbon (AC) and CaO-AC mixtures. Alone, CaO achieved removal efficiencies of only 31.9% for mass and 50.8% for I-TEQ concentration. However, CaO-AC mixtures exhibited significantly higher efficiencies, reaching 96.0% and 92.5% for mass and I-TEQ concentrations, respectively, surpassing those of AC alone, which were 74.7% and 58.5%. BET analysis indicated that CaO's limited surface area and pore structure are major constraints on its adsorption performance. Density functional theory (DFT) calculations revealed that the π-π electron donor-acceptor (EDA) interaction enhances the adsorption between AC and PCDD/F, with adsorption energies ranging from -1.02 to -1.24 eV. Additionally, the induced dipole interactions between CaO and PCDD/F contribute to adsorption energies ranging from -1.13 to -1.43 eV. Moreover, with increasing chlorination levels, PCDD/F molecules are more predisposed to accept electron transfers from the surfaces of AC or CaO, thereby facilitating adsorption. The calculation for mixed AC and CaO showed that CaO modifies AC's properties, enhancing its ability to adsorb gas phase PCDD/Fs, with the higher adsorption energy and more electrons transfer, aligning with gas phase PCDD/Fs adsorption experiments. This study provides a comprehensive understanding of how CaO influences the PCDD/F adsorption performance of AC.
Disciplines :
Chemistry
Author, co-author :
Lai, Jianwen; State Key Laboratory for Clean Energy Utilization, Institute for Thermal Power Engineering, Zhejiang University, Hangzhou, 310027, China
Wang, Peiyue; State Key Laboratory for Clean Energy Utilization, Institute for Thermal Power Engineering, Zhejiang University, Hangzhou, 310027, China
Qi, Hongbo; State Key Laboratory for Clean Energy Utilization, Institute for Thermal Power Engineering, Zhejiang University, Hangzhou, 310027, China
Ma, Yunfeng; School of Environment, Hangzhou Institute for Advanced Study, UCAS, Hangzhou, 310024, China
Han, Zhongkang; School of Materials Science and Engineering, Zhejiang University, 310027, Hangzhou, China
Fiedler, Heidelore ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique, organique et biologique
Li, Xiaodong; State Key Laboratory for Clean Energy Utilization, Institute for Thermal Power Engineering, Zhejiang University, Hangzhou, 310027, China
Lin, Xiaoqing; State Key Laboratory for Clean Energy Utilization, Institute for Thermal Power Engineering, Zhejiang University, Hangzhou, 310027, China. Electronic address: linxiaoqing@zju.edu.cn
Language :
English
Title :
Calcium oxide adsorption of gas phase PCDD/Fs and its impact on the adsorption properties of activated carbon.
The authors declare the following financial interests/personal relationships which may be considered as potential competing interests:Xiaoqing Lin reports financial support was provided by National Natural Science Foundation of China. If there are other authors, they declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.This study was financially supported by the National Natural Science Foundation of China (52076192), the Program of Introducing Talents of Discipline to University (No.BP0820002).This study was financially supported by the National Natural Science Foundation of China (52076192), the Program of Introducing Talents of Discipline to University (No.BP0820002)
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