Abstract

The fundamental mechanism underlying negative-ion catalysis involves bond-strength breaking in the transition state (TS). Doubly-charged atomic/molecular anions are proposed as novel dynamic tunable catalysts, as demonstrated in water oxidation into peroxide. Density Functional Theory TS calculations have found a tunable energy activation barrier reduction ranging from 0.030 eV to 2.070 eV, with Si2−, Pu2−, Pa2− and Sn2− being the best catalysts; the radioactive elements usher in new application opportunities. C602− significantly reduces the standard C60− TS energy barrier, while graphene increases it, behaving like cationic systems. According to their reaction barrier reduction efficiency, variation across charge states and systems, rank-ordered catalysts reveal their tunable and wide applications, ranging from water purification to biocompatible antiviral and antibacterial sanitation systems.

Highlights

  • The importance of the need to understand the fundamental functional roles of the various constituents of current complicated catalysts is demonstrated in a recent investigation of water oxidation catalyzed by the oxygen-evolving complex of photosystem II [1]

  • We use the Au− anionic catalyst to illustrate the mechanism in the reaction: 2 H2O + O2 → 2 H2O2 (1)

  • Theoretically the catalytic effectiveness, during the oxidation of water into peroxide, of various doubly-charged negative ions of atomic metals and contrasted their performance with that of the doubly-charged fullerene and graphene molecular anions

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Summary

Introduction

The importance of the need to understand the fundamental functional roles of the various constituents of current complicated catalysts is demonstrated in a recent investigation of water oxidation catalyzed by the oxygen-evolving complex of photosystem II [1]. These authors pursue the development of new artificial water oxidation catalysts for artificial photosynthetic water oxidation [2]. The formation of high-energy singlet oxygen and super oxygen radical anions, contributing to the degradation mechanism of the employed polymers, could be mitigated through the use of appropriate tunable catalysts, presented in this paper

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