Tunable Catalysis of Water to Peroxide with Anionic, Cationic, and Neutral Atomic Au, Ag, Pd, Rh, and Os

TL;DR

This study uses density functional theory to analyze atomic metal catalysts, revealing that anionic atomic systems, especially Os, are optimal for water oxidation to peroxide, offering a new framework for tunable catalysis.

Contribution

It introduces a comprehensive atomic theoretical framework for designing tunable catalytic systems based on polarization effects and atomic charge states.

Findings

Anionic atomic systems are optimal for water oxidation catalysis.

Anionic Os is identified as the best candidate for peroxide synthesis.

Cat-ionic systems can regulate catalysis by increasing transition energy barriers.

Abstract

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.