Probing iron adsorption on the internal and external wall of pristine and N-doped carbon nanotube
Ying Zhang A and Guohua Zhang
A *
+ Author Affiliations
- Author Affiliations
A Jinhua Advanced Research Institute, No. 99 Huancheng South Road, Jindong District, Jinhua, Zhejiang Province 321013, People’s Republic of China.
Australian Journal of Chemistry 75(4) 304-311 https://doi.org/10.1071/CH21286
Submitted: 3 November 2021 Accepted: 14 January 2022 Published: 29 March 2022
© 2022 The Author(s) (or their employer(s)). Published by CSIRO Publishing.
Abstract
Herein, density functional theory (DFT) calculations were used to compare the interaction pattern of iron atoms on the internal and external wall of pristine and nitrogen-doped (6, 6) single walled carbon nanotubes. Among the four investigated cases, the interaction strength of Fe in ascending order follows 3Fe@CNT, 4Fe@N-CNT, 5Fe/CNT and 4Fe/N-CNT, where “/” and “@” indicate adsorption on the external and internal wall of CNT, respectively. The enhancement of N-doped surface can be ascribed to the activated carbon atoms neighbouring the dopant. The distortion analysis shows that both 3Fe@CNT and 4Fe@N-CNT adsorption system cause less structural distortion on the internal surface of the nanotube, while 4Fe/N-CNT system presents the largest distortion. Density of state analysis predicts that the metal atom inside and outside demonstrates distinct electronic properties and the internal metal particle shows a more dispersed bonding pattern with the carbon surface due to the concave nature of internal surface. The calculated dispersion energy for different adsorption systems provides more evidence for the delocalised interaction pattern, and 4Fe@N-CNT exhibits the largest dispersion interaction.
Keywords: adsorption site, delocalised interaction, density function theory, density of states analysis, interaction/distortion analysis, internal and external surfaces, iron adsorption, N-doped CNT.
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