Mechanism of O3 sensing on Cu2O(1 1 1) surface: First principle calculations
作者： Hela Ouali , Caroline Lambert-Mauriat , Laurent Raymond , Ahmed Labidi
DOI: 10.1016/J.APSUSC.2015.06.017
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摘要: Abstract Combining experiments and first-principle calculations, mechanism of ozone detection on Cu2O(1 1 1) surface is proposed. Results show that O3 adsorbed without dissociation with Eads = −2.89 eV completely dissociated in O2 plus oxygen total enthalpy ΔH = −3.01 eV. These two reactions leads to a shift the level Fermi about 0.45 eV, which induces p-doping. Thus reaction decrease electrical resistance, as experimentally observed.
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