High reactivity of mesoporous CeO2 to dissociate chemical warfare agent sarin

Abstract

We perform spectroscopic surface characterization on mesoporous ceria (CeO₂) under exposure of sarin gas, also known as GB. We find mesoporous CeO₂ displays extraordinary reactivity towards GB dissociation under high vacuum. The spectroscopic results combined with density functional theory (DFT) calculations suggest that the cleavage of the P–F and P–OR bonds are both possible pathways for GB to dissociate on the CeO₂ surfaces. The modeling reveals differences in dissociation pathways of GB on the crystallographic (111)- and (110)-surfaces of ceria. We also report some dissociation of GB on mesoporous CeO₂ under ambient conditions. The finding that mesoporous CeO₂ can degrade GB under mild conditions is encouraging and implies the strong potential of ceria-based materials to be applied in combating chemical warfare agents related to the GB series.