Adsorption mechanism of trace As on the defect sites of SiO<sub>2</sub> in fly ash

DONG Jing-lan; GENG Xiao; GAO Zheng-yang; LIU Yan-feng

Volume 46 Issue 11

Nov. 2018

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Article Navigation > Journal of Fuel Chemistry and Technology > 2018 > 46(11): 1401-1408

DONG Jing-lan, GENG Xiao, GAO Zheng-yang, LIU Yan-feng. Adsorption mechanism of trace As on the defect sites of SiO2 in fly ash[J]. Journal of Fuel Chemistry and Technology, 2018, 46(11): 1401-1408.

Citation:

DONG Jing-lan, GENG Xiao, GAO Zheng-yang, LIU Yan-feng. Adsorption mechanism of trace As on the defect sites of SiO₂ in fly ash[J]. Journal of Fuel Chemistry and Technology, 2018, 46(11): 1401-1408.

DONG Jing-lan, GENG Xiao, GAO Zheng-yang, LIU Yan-feng. Adsorption mechanism of trace As on the defect sites of SiO2 in fly ash[J]. Journal of Fuel Chemistry and Technology, 2018, 46(11): 1401-1408.

Citation:

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Adsorption mechanism of trace As on the defect sites of SiO₂ in fly ash

School of Energy Power and Mechanical Engineering, North China Electric Power University, Baoding 071003, China

Funds:

the Fundamental Research Funds for the Central Universities 2018MS099

Received Date: 2018-05-15
Rev Recd Date: 2018-08-15

Available Online: 2021-01-23

Publish Date: 2018-11-10

Abstract

Abstract

To understand the enrichment characteristics of trace As in fly ash, the adsorption mechanism of AsO, a typical arsenic oxide, in SiO₂, the main component of fly ash, was investigated by using density functional theory; energy calculation, AIM theory, Mulliken charge analysis and Localized Orbital Locator(LOL) color map were performed on the optimized adsorption configuration, in order to analyze the interaction between AsO and SiO₂. The results show that the adsorption energy of AsO on the defect sites of amorphous SiO₂ is higher than 50 kJ/mol, typical for the configuration of chemical adsorption. The bonds of As-Si, Si-O and As-O formed at the active defect sites of the amorphous SiO₂ have high strength, belonging to the covalent bond; that is, the interaction between SiO₂ and AsO is covalent.
- density functional theory,
- adsorption,
- AsO,
- SiO₂,
- AIM theory,
- LOL

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References(27)

References

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