Abstract
The reaction of NOx gases with yttria-stabilised zirconia (YSZ) surfaces, and in particular the oxygen enriched surfaces, is complex and of importance for gas sensing applications. In this letter the binding energy, vibrational frequencies, density of states, magnetic moments, electron localization, and charge transfer are presented for all stable configurations of NO on YSZ(111) and oxygen-enriched YSZ+O(111) surfaces, determined using density functional theory calculations. Complementary ab initio molecular dynamics simulations revealed the adsorption characteristics of NO at 298 and 773K. Our findings can be used to assist in explaining the reactions of NOx gases that occur on electrochemical gas sensors.
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