The recent report of a new NOx source through photoinitiated oxidation of ammonia at TiO2 surfaces prompted study of the proposed reaction intermediates and the interaction with water.1 Reaction of the NH2 radical, which can be generated from ammonia at an irradiated TiO2 surface, with O2 to form NO and H2O is insignificant in the gas phase. However, experimental studies suggested this process could contribute to tropospheric NOx concentrations when catalyzed by water. Quantum chemical calculations on relevant species in water clusters, which may provide a model of the water surface, confirmed the stabilization of key reaction intermediates. The hydrogen bonding structure of the cluster provides a means for isomerization through proton transfer along water wires lowering reaction barriers. Computational studies also continue to provide molecular level description of proposed steps in the long-studied surface hydrolysis of NO2.1. Kebede, M. A.; Varner, M. E.; Scharko, N. K.; Gerber, R. B.; Raff, J. D.; J. Am. Chem. Soc. 2013,  135, 8606-8615.

Computational studies of the role of water in the formation and reaction of NO<sub>x</sub> species

248th National Meeting (2014)

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Computational studies of the role of water in the formation and reaction of NOx species

Computational studies of the role of water in the formation and reaction of NO_x species