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.
Adsorption – Springer Journals
Published: Aug 7, 2017
It’s your single place to instantly
discover and read the research
that matters to you.
Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.
All for just $49/month
Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly
Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.
Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.
Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.
All the latest content is available, no embargo periods.
“Hi guys, I cannot tell you how much I love this resource. Incredible. I really believe you've hit the nail on the head with this site in regards to solving the research-purchase issue.”Daniel C.
“Whoa! It’s like Spotify but for academic articles.”@Phil_Robichaud
“I must say, @deepdyve is a fabulous solution to the independent researcher's problem of #access to #information.”@deepthiw
“My last article couldn't be possible without the platform @deepdyve that makes journal papers cheaper.”@JoseServera