Detection and separation of halogen gases using nano-porous carbon nanotubes

Abstract

Abstract The study and development of carbon nanotube (CNT) based sensors for detection and separation of gaseous mixtures is an active area for research. In this research work, for the first time we have investigated the capability of nano porous CNT systems for detection and separation of halogen gases including fluorine (F), chlorine (Cl), bromine (Br) and Iodine (I). Various pores of different sizes were induced in the CNT surfaces by removing the host carbon atoms. The pores created consist of 1, 2, 3 and 4 atom vacancies on the CNT surfaces which were then studied with and without functionalization to analyze their sensitivity for detection and separation of halogen gases. The current measurements show that the halogen gases can be efficiently detected using these nano-porous structures. The interaction energy plots reveal that the efficient separation of fluorine, bromine and iodine molecules can be obtained by functionalizing the pores by F, Cl and H atoms. Thus, these results show that porous CNTs could be potential candidates for efficient detection and separation of halogen gases, and therefore open window for their industrial applications.