A number of experimental studies have shown that Zirconium hydroxide (Zr(OH)4) holds great promise for filtration and decontamination of various chemical warfare agents (CWA). However, despite the wealth of experimental data (IR, TEM, TGA, etc.), so far there has not been sufficient theoretical ab initio calculations that could fully explain the basic structure and reaction chemistry of Zr(OH)4. In this work, we use plane wave DFT calculations in order to gain a better understanding of the structure and reactivity of Zr(OH)4. Molecular dynamics calculations at temperatures in the 300K - 1000K range determine several properties that match well against the experimental results published in the literature, such as the Zr/O and bridging/terminal OH ratios, as well as the interplanar distance. Having confirmed the model against experiment, we then look at the interactions of Zr(OH)4 with CWA such as GB and VX, and environmental contaminants like SO2. Ultimately, we expect that this model can be used to determine the reaction chemistry of CWA with Zr(OH)4.

DFT modeling of zirconium hydroxide

251st National Meeting (2016)

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