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, d NN ; adsorption energy, E ; and atomic charges from the Mulliken population analysis, q
Mulliken overlap populations of the clusters with the adsorbates were employed to determine the crystal orbital overlap population (COOP) [ 58 ]. DOS and COOP spectra were plotted using Gaussian curves with the full width at half-minimum arbitrarily equal
heats [ 30 ]. Fig. 5 shows the acid site distributions of all the catalysts which means the number of sites of a given strength. No specific trend was evidenced for the population of sites with high strength (Q diff > 150 kJ mol
population of large and small sized particles. The main TPR peak occurs at about 170 °C, illustrating the reduction of the larger aggregates of CuO phase to Cu 2 O or Cu 0 , while the second peak at about 410 °C representing 80% of total CuO amount could be
isomeric forms of the reactants is shown in Fig. 3 . The energy of the two isomers differed only by 0.4 kJ mol −1 . A population analysis of the isomers by application of the Boltzmann equation gave an isomer ratio of 1:0.85, in agreement with the isomer
