Publicação: Adsorption of triclosan on single wall carbon nanotubes: A first principle approach
Carregando...
Arquivos
Data
Orientador
Coorientador
Pós-graduação
Curso de graduação
Título da Revista
ISSN da Revista
Título de Volume
Editor
Tipo
Artigo
Direito de acesso
Acesso aberto
Resumo
The interaction of triclosan on (8,0) and (5,5) single wall carbon nanotube (SWCNT) was investigated using density functional calculations. The results show that the adsorption of triclosan modifies the electronic properties of pristine (8,0) and (5,5) SWCNT and induced changes in the electronic properties are dependent on the triclosan adsorption site. It was observed through binding energy that triclosan molecule interacts mainly via chemical process in parallel configuration to (8,0) SWCNT, while interaction via physical process was observed with both (8,0) and (5,5) SWCNT. It is proposed that these SWCNTs are a potential filter device due to reasonable physical interaction with triclosan molecule. Furthermore, this type of filter could be reusable, therefore after the filtering, the SWCNTs could be separated from triclosan molecule.
Descrição
Palavras-chave
DFT, Electronic properties, Nanotube, Triclosan
Idioma
Inglês
Como citar
Applied Surface Science, v. 403, p. 519-524.
