First-Principles Study of Chemical Warfare Agent Decomposition on Metal-Organic Frameworks

Chemical warfare agents, such as GD and VX, are among the most toxic chemicals known to date. One method for their decomposition is through hydrolysis of their phosphate ester bonds, reacting with readily available water to form nontoxic phosphoric acids. Recent experiments by Mondloch et al. have shown that a metal-organic framework (MOF) material, NU-1000, with zirconium oxide nodes is extraordinarily effective for the catalytic degradation of nerve agents and their simulants. We use quantum chemistry methods to investigate how the simulant molecule interacts with the NU-1000 node. We also look into different hydrolysis mechanisms of the simulant molecule, and examine how the hydrolysis reaction proceeds on the catalyst. This information may contribute to further improvement of MOFs for decomposition of chemical warfare agents.

Reference

J. E. Mondloch, M. J. Katz, W. C. Isley III, P. Ghosh, P. Liao, W. Bury, G. W. Wagner, M. G. Hall, J. B. DeCoste, G. W. Peterson, R. Q. Snurr, C. J. Cramer, J. T. Hupp, and O. K. Farha, “Decomposition of chemical warfare agents using metal-organic frameworks,” Nature Materials, 14, 512 (2015).