Probing the Site-Specific Reactivity and Catalytic Activity of Ag _n (n = 15-20) Silver Clusters.

ABSTRACT: Density functional theory calculations within the framework of generalized gradient approximation (GGA), meta-GGA, and local functionals were carried out to investigate the reactivity and catalytic activity of Ag _n (n = 15-20) clusters. Our results reveal that all the Ag _n clusters in this size range, except Ag₂₀, adsorb O₂ preferably in the bridged mode with enhanced binding energy as compared to the atop mode. The O₂ binding energies range from 0.77 to 0.29 in the bridged mode and from 0.36 to 0.15 eV in the atop mode of O₂ adsorption. The strong binding in the case of the bridged mode of O₂ adsorption is also reflected in the increase in O-O bond distance. Natural bond orbital charge analys

SUBMITTER: Anis I 

PROVIDER: S-EPMC9202251 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature