Zirconium hydroxide has been shown to be very effective in degrading standard chemical warfare agents in a variety of experimental studies. However, in part due to its amorphous character, there is significant uncertainty even about its basic atomic structure as well as the reasons for its excellent reactivity. In this work, we investigate the properties of Zr(OH)4 using molecular dynamics simulations within the framework of plane-wave DFT. Our basic model consists of a double-layer of the material, and has been confirmed against several experimental characterization techniques (XRD, NMR, IR). The calculations confirm the amorphous character of Zr(OH)4, explain the acidic/basic character of the surface hydroxyls, and give us a better handle on the degree of disorder based on different initial conditions. The effect of humidity, as well various atmospheric contaminants, such as SO2 and CO2, on the surface is also examined.

Ab-initio modeling of Zr(OH)4 in the presence of atmospheric contaminants

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.