硼掺杂碳纳米管吸附硫污染物性能及机理的DFT研究

doi:10.11896/cldb.24060050

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Abstract Adsorption method is a common method for treating pollutants in water. Considering that the existing adsorbents can not meet the need for sulfide-containing sewage treatment, it is necessary to develop a new and efficient adsorption material. The effect of boron doping on the electronic structure of carbon nanotubes and their adsorption properties to SO₄^2-, HS^- and SCN^- have been studied by using density functional theory calculations. The results show that the p-orbital electrons of boron atoms are filled into the Fermi level of carbon nanotubes during the doping process, which enhances the reactivity of carbon nanotubes for adsorption on the doping sites. Compared with intrinsic carbon nanotubes, boron-doped carbon nanotubes have a strong charge transfer effect with sulfides, and the final adsorption distance is greatly shortened, while the adsorption energy, charge transfer amount, and charge density significantly increases. Therefore, a stronger chemical adsorption is formed between boron-doped carbon nanotubes and sulfide pollutants.

Key words： density functional theory carbon nanotube doping adsorption sulfide pollutant

Published: 10 August 2025 Online: 2025-08-13

CLC number:

TB332

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	LI Hongtai
	GUO Peng
	AN Libao

Cite this article:

LI Hongtai,GUO Peng,AN Libao. DFT Study on the Performance and Mechanism of Adsorption of Sulfide Pollutants on Boron-doped Carbon Nanotubes[J]. Materials Reports, 2025, 39(15): 24060050-6.

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https://www.mater-rep.com/EN/10.11896/cldb.24060050 OR https://www.mater-rep.com/EN/Y2025/V39/I15/24060050

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