The Alkynyl π Bond of sp-C Enhanced Rapid, Reversible Li-C Coupling to Accelerate Reaction Kinetics of Lithium Ions.

Graphdiyne (GDY) is a promising anode for rechargeable batteries with high capacity, outstanding cyclic stability, and low diffusion energy. The unique structure of GDY endows distinctive mechanisms for metal-ion storage, and it is of great significance to further visualize the complex reaction kinetics of the redox process. Here, we systematically tracked the reaction kinetics and provided mechanistic insights into the lithium ions in the GDY to reveal the feature of the cation-π effect.

Competitive Coordination-Pairing between Ru Clusters and Single-Atoms for Efficient Hydrogen Evolution Reaction in Alkaline Seawater.

The coordination environment of Ru centers determines their catalytic performance, however, much less attention is focused on cluster-induced charge transfer in a Ru single-atom system. Herein, by density functional theory (DFT) calculations, a competitive coordination-pairing between Ru clusters (RuRu bond) and single-atoms (RuO bond) is revealed leading to the charge redistribution between Ru and O atoms in ZnFe O units which share more free electrons to participate in the hydrogen desorption process, optimizing the proton adsorption and hydrogen desorption. Thus, a clicking confinement strategy for building a competitive coordination-pairing between Ru clusters and single-atoms anchored on ZnFe O nanosheets over carbon via RuO ligand (Ru -ZnFe O -C) is proposed.

Cation/Anion Dual-Vacancy Pair Modulated Atomically-Thin Se -Co S Nanosheets with Extremely High Water Oxidation Performance in Ultralow-Concentration Alkaline Solutions.

The density functional theory calculation results reveal that the adjacent defect concentration and electronic spin state can effectively activate the Co sites in the atomically thin nanosheets, facilitating the thermodynamic transformation of *O to *OOH, thus offering ultrahigh charge transfer properties and efficiently stabilizing the phase. This undoubtedly evidences that, for metal sulfides, the atom-scale cation/anion vacancy pair and surface electronic spin state can play a great role in enhancing the oxygen evolution reaction. Inspired by the theoretical prediction, interconnected selenium (Se) wired ultrathin Co S (Se -Co S ) nanosheets with Co/S (Se) dual-vacancies (Se -Co S -V -V ) pairs are constructed by a simple approach.