The First Principles Study of Interaction Properties between Reactive Molecules and Pu-dioxide Surface

摘要

The relatively laggard surface oxidation of plutonium(Pu) is unavoidable, whereas the drastic hydrogenation ofPu is catastrophic. Under usual conditions, PuO_2 coatinglayer on Pu can screen it from a risk of H-species attack.However, during long-term storage, the surfaceinteraction with reactive molecules will affect thecomponent and structure of PuO_2 thin film. Because ofthe high radioactivity and toxicity of Pu, the easilydispersed Pu-oxide undoubtedly bring more hazards to thepersonnel and the environment during handling andstorage of Pu metal. By now our knowledge regarding theinteraction properties between small reactive moleculesand much complex Pu-oxide coating layers (mainly, PuO_2)have been rather limited by now. Thus, the atomicsimulations are highly required for the in-depthunderstanding of the interaction behavior of differentoxidizing molecules with PuO_2 thin film and its influencemechanism on the consequent H-species attack, whichhave been a major focus of our current research.