Abstract
The geometry optimizations of zirconia nanoparticle (ZrO2–NP), represented by the high symmetric (ZrO2)12 cluster and its adsorption configurations with diatomic (H2, N2, O2, CO and NO), triatomic (CO2, N2O, NO2, H2O, SO2 and H2S) and polyatomic (C2H2, C2H4, CH4 and NH3) gases were carried out using density functional theory method. Adsorption energies of all relevant gases on the ZrO2–NP obtained by the B3LYP and M06–2X methods are reported. Two types of adsorption sites on the ZrO2–NP, the planar and the v–shaped sites of Zr centers which adsorption strength of the former is higher than the later, were found. The zirconia nanoparticle applied for detecting oxygen molecule via its conductivity measurement could be recommended.
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