Effect of Carbon Dioxide on the Degradation of Chemical Warfare Agent Simulant in the Presence of Zr Metal Organic Framework MOF-808

Developing novel and more efficient filters for chemical warfare agent (CWA) decomposition remains an important challenge for modern technology due to the continuous threat those weapons present in the event of use. Recently, metal-organic frameworks (MOFs) have attracted attention as potential catalysts for nerve agent decomposition. How-ever, in order to improve their performance under battlefield conditions, it is crucial to understand the influence of ambient contaminants such as carbon dioxide on CWA adsorption and decomposition. Here, we present a comprehen-sive experimental and computational study on the influence of CO2 on the adsorption and decomposition of the CWA simulant dimethyl methyl phosphonate (DMMP) by the Zr-based MOF-808. The study combined in situ synchrotron powder X-ray diffraction (PXRD) with variable temperature infrared spectroscopy (VTIR) and computations. PXRD and experiments with pure CO2 revealed that MOF framework contracts by 0.2% after CO2-saturation and CO2 adsorb within ...