Mechanism of NOx sensing on WO3 surface: First principle calculations
Résumé
Computational study of NO 2 sensing on the WO 3 (001) surface is presented. Our ab initio calculations reveal a two-step process of NO 2 detection on the WO 3 surface. In a first step the NO 2 molecule is dissociated at an oxygen vacancy site, but a NO molecule remains adsorbed. In a second step NO is re-oxidized into NO 2 by O 2 of the surrounding air leading to the resistance increase which is experimentally observed. We also calculate the adsorption energy of NO on stoichiometric and non-stoichiometric WO 3 surfaces and propose a method for the NO detection.
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