Abstract:
The adsorption of CO and NH₃ gases on the cubic ZrO2 (110) surface was investigated by two–dimensionally periodic slab model DFT method. The relative adsorption energies of these gases on the cubic ZrO₂ (110) surface is in order: NH₃ > CO. The adsorption energies of NH3 on the cubic ZrO₂ (110) surface are –27.62 and –25.51 kcal/mol, obtained using the PBE0 and B3LYP methods, respectively. The CO adsorption on the cubic ZrO2 (110) surface –11.39 and –9.81 kcal/mol, obtained using the PBE0 with rigid and flexible models, respectively. 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 the relevant gases on the ZrO2NP were obtained by the B3LYP and M06–2X methods. The geometry optimizations of ZrO₂–NP doped by single metal (M) atoms such as Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn were obtained using the DFT/B3LYP method. Energy gaps of all the relevant compounds obtained B3LYP calculations are reported. The adsorption structures of hydrogen gas adsorbed on the M–ZrO₂–NP and their adsorption energies were obtained using the B3LYP/GEN computation. The Cu–doped ZrO₂–NP has probably been suggested to be a material for use in detecting hydrogen gas.
