Conventional versus Unconventional Oxygen Reduction Reaction Intermediates on Single Atom Catalysts.

The oxygen reduction reaction (ORR) stands as a pivotal process in electrochemistry, finding applications in various energy conversion technologies such as fuel cells, metal-air batteries, and chlor-alkali electrolyzers. Hereby, a comprehensive density functional theory (DFT) investigation is presented into the proposed conventional and unconventional ORR mechanisms using single-atom catalysts (SACs) supported on nitrogen-doped graphene (NG) as model systems. Several reaction intermediates have been identified that appear to be more stable than the ones postulated in the conventional mechanism, which follows the *OOH, *O, and *OH intermediates.

Enhanced brackish water desalination in capacitive deionization with composite Zn-BTC MOF-incorporated electrodes.

In this study, composite electrodes with metal-organic framework (MOF) for brackish water desalination via capacitive deionization (CDI) were developed. The electrodes contained activated carbon (AC), polyvinylidene fluoride (PVDF), and zinc-benzene tricarboxylic acid (Zn-BTC) MOF in varying proportions, improving their electrochemical performance. Among them, the E4 electrode with 6% Zn-BTC MOF exhibited the best performance in terms of CV and EIS analyses, with a specific capacity of 88 F g and low ion charge transfer resistance of 4.

Theoretical investigation of electrocatalytic activity of Pt-free dual atom-doped graphene for O reduction in an alkaline solution.

Non-precious electrocatalysts as the alternative to Pt have become a hot research area in the last decade due to the suitable catalytic activity in Oxygen reduction reaction (ORR) in electrochemical systems. In this work, the density functional theory calculations were investigated to explore the activity of Fe, Cu, and Fe-Cu atoms supported by N-doped graphene as the ORR electrocatalyst for Oxygen-depolarized cathodes (ODCs). To this end, the ORR mechanism was surveyed in detail in the gas and solvent phases.