Controllable adsorption/desorption of sarin on metallic oxides doped CNTs: First principle calculations

Sarin, one of the chemical warfare agents, has been widely used in wars and terrorist attacks. It can do great harm to human beings and the environment. Therefore, it is significant to design and synthesize the materials that can both adsorb sarin molecules effectively and realize green recyclability easily. In this work, the potential of metallic oxides doped carbon nanotube (MO2/CNT) to remove sarin is investigated by the first principle calculations. The computational results show that the MO2/CNT has strong capacity to adsorb sarin molecule. Change of electric and optical property makes CuO2/CNT potential sarin sensor. More interesting is that the adsorption energy of sarin on CuO2/CNT is dramatically weakened by introducing the negative external electric field. This means the adsorption and desorption of sarin molecules can be controlled by switching on or off the electric field. Therefore, sustainable and controllable removal of sarin can be achieved by CuO2/CNT.