  Fundamental anionic, cat-ionic, and neutral atomic metal predictions
utilizing density functional theory calculations validate the recent discovery
identifying the interplay between the resonances and the RT minimum obtained
through complex angular momentum analysis as the fundamental atomic mechanism
underlying nano-scale catalysis. Here we investigate the optimization of the
catalytic behavior of Au, Ag, Pd, Rh, and Os atomic systems via polarization
effects and conclude that anionic atomic systems are optimal and therefore
ideal for catalyzing the oxidation of water to peroxide, with anionic Os being
the best candidate. The discovery that cat-ionic systems increase the
transition energy barrier in the synthesis of peroxide could be important as
inhibitors in controlling and regulating catalysis. These findings usher in a
fundamental and comprehensive atomic theoretical framework for the generation
of tun-able catalytic systems.
