Mn掺杂Zigzag(8,0)型单壁碳纳米管吸附甲醛分子的密度泛函理论研究

doi:10.11896/cldb.22040187

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Abstract Formaldehyde is a pollutant that poses a great threat to human health. The accurate detection of gaseous formaldehyde concentration is of great significance for atmospheric air treatment evaluation and indoor environmental safety, and the key to the development of efficient for-maldehyde detection technology is the development of molecular sensors. In this work, the adsorption characteristics of formaldehyde molecules on Mn doped Zigzag (8, 0) single-walled carbon nanotubes were studied by using the DFT calculation software VASP based on the first principle. The results revealed that, the Mn doped Zigzag (8, 0) single-walled carbon nanotubes were a stable molecular configuration. Different from the physical adsorption process on the original CNT, the adsorption process of formaldehyde molecules on Mn doped CNT displayed shorter adsorption bond length and greater adsorption energy, which belonged to chemical adsorption process. At the same time, the adsorption process of for-maldehyde molecules on Mn doped CNT was also accompanied by obvious charge transfer. After the adsorption process, the light absorption curve of the adsorbed sample exhibited an obvious blue shift in the range of about 580—705 nm and 365—447 nm, and an obvious red shift in the range of 307—360 nm.

Key words： Mn doping carbon nanotubes formaldehyde adsorption

Published: 25 February 2024 Online: 2024-03-01

CLC number:

X131

Fund:Key Research and Development Project of Zhenjiang City in 2021 (social development SH2021020) and Jiangsu Pro-vince University Students Innovation and Entrepreneurship Training Program Project (202114000015Y).

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	CHENG Ting
	CHEN Chen
	ZHANG Xiao
	WEN Mingyue
	WANG Lei

Cite this article:

CHENG Ting,CHEN Chen,ZHANG Xiao, et al. Density Functional Theory Research About Adsorption Properties of Formaldehyde Molecule on Mn Doped Zigzag(8,0) Type Single-walled Carbon Nanotubes[J]. Materials Reports, 2024, 38(4): 22040187-6.

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http://www.mater-rep.com/EN/10.11896/cldb.22040187 OR http://www.mater-rep.com/EN/Y2024/V38/I4/22040187

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