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. shu

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

Corresponding author: DONG Jing-lan, jinglan_dong@163.com
Received Date: 15 May 2018
Revised Date: 15 August 2018

Fund Project: the Fundamental Research Funds for the Central Universities 2018MS099The project was supported by the Fundamental Research Funds for the Central Universities(2018MS099)

Figures(5)

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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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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