Nitrogen substitution and vacancy mediated scandium metal adsorption on carbon nanotubes
College
College of Science
Department/Unit
Physics
Document Type
Article
Source Title
Adsorption
Volume
23
Issue
6
First Page
789
Last Page
797
Publication Date
8-1-2017
Abstract
First-principle calculation reveals that N containing carbon nanotubes (CNTs) can support the functionalization of transition metals such as Sc on the CNT surface. For N-substituted CNTs without a vacancy, the enhanced adsorption results from large electron affinity difference of the N adjacent to C atom. In this case, the N atom activates nearby C atom and enhances its interaction with the Sc metal on the CNT surface. Meanwhile, the formation of a vacancy in CNTs causes local reconstruction of the surface near the vacancy site. Simulation and analysis show that vacancy mediated N substitution is a more favored scheme for Sc functionalization on the surface of CNTs that suppresses the clustering of Sc. The enhanced Sc adsorption in N-doped CNTs with mono- and di-vacancy defects was attributed to strong hybridization between the Scandium d orbital and nitrogen p orbital. The results explain theoretically the mechanism of enhanced functionalization of metals on N doped CNTs and suggests that Sc functionalized nitrogen doped CNTs with vacancies is an excellent candidate for the adsorption of small molecules. © 2017, Springer Science+Business Media, LLC.
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Digitial Object Identifier (DOI)
10.1007/s10450-017-9901-6
Recommended Citation
Mananghaya, M. R., Santos, G. C., & Yu, D. (2017). Nitrogen substitution and vacancy mediated scandium metal adsorption on carbon nanotubes. Adsorption, 23 (6), 789-797. https://doi.org/10.1007/s10450-017-9901-6
Disciplines
Physics
Keywords
Nitrogen; Scandium; Carbon nanotubes; Adsorption; Electronic structure
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