Effect of Monovacancy Defects on Adsorbing of CO, CO2, NO and NO2 on Carbon Nanotubes: First Principle Calculations

Autor:	Gehan H. Ismail, Afaf M. Babeer, A. A. El-Barbary
Rok vydání:	2013
Předmět:	Pollutant Materials science Adsorption Chemical engineering Computational chemistry law Selective chemistry of single-walled nanotubes Molecule First principle Density functional theory Carbon nanotube law.invention
Zdroj:	Journal of Surface Engineered Materials and Advanced Technology. :287-294
ISSN:	2161-489X 2161-4881
DOI:	10.4236/jsemat.2013.34039
Popis:	We have applied density functional theory to investigate different types of carbon nanotubes (armchair (4,4)CNT and zig-zag (7,0)CNT) as sensors of some pollutant gas molecules, especially CO, CO2, NO and NO2. We show, for the first time, that the adsorption of pollutant gas molecules on carbon nanotubes are improved by introducing the monovacancy defects on the surfaces of (7,0)CNT. The adsorption energies, the optimal adsorption positions and the orientation of these gas molecules on the surfaces of carbon nanotubes are studied. It is found that the most adsorbed pollutant gas is NO molecule on (7,0)CNT.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d265e35ead6952c5aa8e9ff1087dc235 https://doi.org/10.4236/jsemat.2013.34039 Zobrazit plný text záznamu