Nitrogen substitution and vacancy mediated scandium metal adsorption on carbon nanotubes

Nitrogen substitution and vacancy mediated scandium metal adsorption on carbon nanotubes 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Adsorption Springer Journals

Nitrogen substitution and vacancy mediated scandium metal adsorption on carbon nanotubes

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Publisher
Springer US
Copyright
Copyright © 2017 by Springer Science+Business Media, LLC
Subject
Chemistry; Industrial Chemistry/Chemical Engineering; Surfaces and Interfaces, Thin Films; Engineering Thermodynamics, Heat and Mass Transfer
ISSN
0929-5607
eISSN
1572-8757
D.O.I.
10.1007/s10450-017-9901-6
Publisher site
See Article on Publisher Site

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.

Journal

AdsorptionSpringer Journals

Published: Aug 7, 2017

References

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