DFT investigation on molecular structure of zirconia nanoparticle and its adsorption structures with elementary gases

• Adsorption energies of small gases on ZrO2 nanoparticle are reported.
• Di–, tri– and polyatomic gases were almost included in this study.
• Adsorption sequences of gases on the ZrO2 nanoparticle (ZrO2–NP) are presented.
• Energy gaps of ZrO2–NP and its adsorption complexes were analyzed.
• Using ZrO2–NP as oxygen sensor via conductivity measurement is suggested.

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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