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...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | text |
| Published: |
Archīum Ateneo
2017
|
| Subjects: | |
| Online Access: | https://archium.ateneo.edu/physics-faculty-pubs/107 https://link.springer.com/article/10.1007/s10450-017-9901-6 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Ateneo De Manila University |
| Summary: | 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. |
|---|