磁性生物炭吸附水中甲基橙的作用机制——基于密度泛函理论与实验研究

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Abstract Magnetic biochar (Fe₃O₄@C-NH₂) was used as the adsorbent for removal of Methyl Orange (MO) in this study. The effects of concentration, temperature and pH on the adsorption performance were investigated, and then the Spectroscopic analysis and density functional theory were used to reveal the adsorption mechanism. The results demonstrated that the adsorption kinetics followed the pseudo-second-order model and the Freundlich model, and the process owned the characteristics of spontaneity, endothermic and entropy increasing. The equilibrium adsorption capacity decreased with the increment of pH (3~10). Spectroscopic analysis showed that the adsorption forces contain the hydrogen bonding, π-π bond accumulation, π-π electron donor-acceptor (EDA) and electrostatic interaction. According to the analysis of electrostatic potential and frontier orbit, the binding energy and energy gap of carboxyl group were E_ads = -139.08kJ/mol, E_gap = 3.07eV respectively, which were higher than those of hydroxyl group (E_ads = -94.47kJ/mol, E_gap = 3.16eV), amino group (E_ads = -76.10kJ/mol, E_gap = 3.17eV) and aromatic ring (E_ads = -41.99kJ/mol, E_gap = 3.18eV). It was found that the hydrophobic action existed in the adsorption process; besides, the hydrogen bond and π-π EDA were the main forces in the process based on the results integrating the independent gradient model and Hirshfeld partition and Atoms in molecules (IGMH-AIM).

Key words： density functional theory magnetic biochar adsorption mechanism methyl orange

Received: 11 February 2023

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X703

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	Articles by authors
	WANG Shi-sheng
	ZHANG Meng-meng
	SHENG Guang-hong
	TIAN Yong-pan
	LIU Yi-yun
	ZHANG Hui-juan
	LIU Yong-xin

Cite this article:

WANG Shi-sheng,ZHANG Meng-meng,SHENG Guang-hong等. Adsorption mechanism of methyl orange by using the magnetic biochar -Based on density functional theory and batch adsorption experiment study[J]. CHINA ENVIRONMENTAL SCIENCECE, 2023, 43(9): 4596-4605.

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http://www.zghjkx.com.cn/EN/ OR http://www.zghjkx.com.cn/EN/Y2023/V43/I9/4596

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