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.

用于检测和分离气态混合物的基于碳纳米管（CNT）的传感器的研究和开发是研究的活跃领域。在这项研究工作中，我们首次研究了纳米多孔CNT系统检测和分离包括氟（F），氯（Cl），溴（Br）和碘（I）在内的卤素气体的能力。通过去除主体碳原子，在CNT表面上产生了大小不同的各种孔。在CNT表面上创建的孔包含1、2、3和4个原子空位，然后在进行功能化和不进行功能化的情况下对其进行研究，以分析其对检测和分离卤素气体的敏感性。当前的测量结果表明，使用这些纳米多孔结构可以有效地检测出卤素气体。相互作用能图表明，通过用F，Cl和H原子官能化孔可以有效分离氟，溴和碘分子。因此，这些结果表明，多孔CNTs可能是有效检测和分离卤素气体的潜在候选者，因此为它们的工业应用打开了窗口。