Density Functional Theory Research About Adsorption Properties of Formaldehyde Molecule on Mn Doped Zigzag(8,0) Type Single-walled Carbon Nanotubes
CHENG Ting1, CHEN Chen2,*, ZHANG Xiao1,3, WEN Mingyue2, WANG Lei2
1 School of Environmental Ecology, Jiangsu City Vocational College, Nanjing 210017, China 2 School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212100, Jiangsu, China 3 Nanjing University and Yancheng Academy of Environmental Technology and Engineering, Yancheng 224005, Jiangsu, China
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.
1 Khamkeaw A, Phisalaphong M, Jongsomjit B, et al. Journal of Hazar-dous Materials, 2020, 384, 121161. 2 Li S J, Huang H J, Shang L L, et al. Materials Reports, 2021, 35(S2), 75(in Chinese). 李世杰, 黄慧娟, 尚莉莉, 等. 材料导报, 2021, 35(S2), 75. 3 De Falco G, Li W, Cimino S, et al. Carbon, 2018, 138, 283. 4 Huang H J, Li S J, Shang L L, et al. Materials Reports, 2021, 35(24), 24041(in Chinese). 黄慧娟, 李世杰, 尚莉莉, 等. 材料导报, 2021, 35(24), 24041. 5 Shalbafan A, Hassannejad H, Rahmaninia M. International Journal of Adhesion and Adhesives, 2020, 102, 102669. 6 Bellat J P, Bezverkhyy I, Weber G, et al. Journal of Hazardous Mate-rials, 2015, 300, 711. 7 Sun Y, Sun S, Zheng Y, et al. Applied Surface Science, 2021, 570, 151110. 8 Tang J, Deng L, Zhang S, et al. Materials Reports, 2022, 36(2), 18(in Chinese). 谭洁慧, 邓凌峰, 张淑娴, 等. 材料导报, 2022, 36(2), 18. 9 Kupka T, Stachów M, Cheómecka E, et al. Synthetic Metals, 2012, 162(7-8), 573. 10 Rahmanifar E, Yoosefian M, Karimi-Maleh H. Synthetic Metals, 2016, 221, 242. 11 Beheshtian J, Peyghan A A, Bagheri Z. Structural Chemistry, 2012, 24(4), 1331. 12 Li W, Lu X M, Li G Q, et al. Applied Surface Science, 2016, 364, 560. 13 Zhou X, Zhao C, Chen C, et al. Applied Surface Science, 2020, 525, 146595. 14 Hassan A J. Russian Journal of Physical Chemistry A, 2020, 94(8), 1636. 15 Kurban M. Optik, 2018, 172, 295. 16 Yan Q, Sun R M, Wang L P, et al. Journal of Colloid and Interface Science, 2021, 603, 559. 17 Zhang G, Xie W, Chen Y, et al. Journal of Inorganic and Organometallic Polymers and Materials, 2015, 25(6), 1502. 18 Zhang T, Sun H, Wang F, et al. Applied Surface Science, 2017, 425(15), 340. 19 López-Corral I, De Celis J, Juan A, et al. International Journal of Hydrogen Energy, 2012, 37(13), 10156. 20 Girao E C, Fagan S B, Zanella I, et al. Journal of Hazardous Materials, 2010, 184(1-3), 678. 21 Kresse G G, Furthmüller J J. Physical Review B: Condensed Matter, 1996, 54, 11169. 22 Perdew J P, Burke K, Ernzerhof M. Physical Review Letters, 1996, 77(18), 3865. 23 Perdew J P, Chevary J A, Vosko S H, et al. Physical Review B: Condensed Matter, 1992, 46(11), 6671. 24 Nityananda R, Hohenberg P, Kohn W. Resonance, 2017, 22(8), 809. 25 Kohn W, Sham L. Physical Review, 1965, 140(4A), 1133. 26 Santos E, Ayuela A, Sánchez-Portal D. New Journal of Physics, 2010, 12(5), 053012. 27 Baei M T, Soltani A, Hashemian S, et al. Canadian Journal of Chemistry, 2014, 92(7), 605. 28 Shakerzadeh E, Khodayar E, Noorizadeh S. Computational Materials Science, 2016, 118, 155. 29 Beheshtian J, Peyghan A A, Bagheri Z. Sensors Actuators B Chemical, 2012, 171-172, 846. 30 Wang R, Zhu R, Zhang D. Chemical Physics Letters, 2008, 467(1-3), 131.
渝公网安备50019002502923号 版权所有：《材料导报》编辑部
2024, Vol. 38 
