Adsorption of hazardous gases in nuclear islands on monolayer MoS2 sheet

摘要： Monitoring and removing the hazardous gases (such as radioactive gases and hydrogen) in the nuclear islands are full with enormous challenges, although the two methods can improve the safety level of the nuclear power plant. Due to its excellent electronic and chemical properties, two dimensional materials are considered as the candidate for monitoring and removing the hazardous gases in the nuclear islands. In this paper, the adsorption of the hazardous gases on monolayer MoS2 sheet was investigated by using the first principles calculation method. The adsorption energy, total charge transfer, and density of states (DOS) were calculated to understand the adsorption mechanism and sensing performance of the monolayer MoS2 sheet to the hazardous gases. The results show that an attractive interaction exists between the hazardous gases and the monolayer MoS2 sheet. The magnitude of the adsorption energy demonstrates that physisorption dominates the adsorption of the hazardous gas molecules on the monolayer MoS2 sheet, but the adsorption of the dissociated H/I atom belongs to chemisorption. The DOS shows that the orbitals, H 1s and I 5p, play a crucial role in the adsorption, and the change of the electronic structure indicates that the monolayer MoS2 sheet might be a promising material which is used for monitoring the gaseous radioactive iodine in the nuclear islands.