Quantum-chemical study of the effect of oxygen on the formation of active sites of silver clusters during the selective adsorption of hydrocarbons

Spin and structural features of oxygen dissociation on tetrahedral Ag20 and Ag19Au clusters

“…74 We previously used this method to model gold and silver clusters and simulate adsorption and catalytic processes on them. 75,76 To confirm the reliability of this method, the interatomic distances (R e ), vibrational frequencies (w e ) and dissociation energies (D e ) of Ag 2 , AgO, Au 2 , and AuO (Table 1) calculated by the CCSD(T) method and using the PBE, 77 PBE0, 78 B3LYP, 79 M06-L, 80 HSE03, 81 and TPSSh 82 functionals were compared to experimental data [83][84][85][86] and theoretical data. 87,88 The calculated R e values agree with the experimental data; the difference between the predicted and measured values is in the range of 0.03-0.06 Å.…”