In traditional sodium-ion batteries, it is generally assumed that only Na⁺ undergoes reversible insertion/extraction within the layered cathode, while the electrolyte solvent is only responsible for coordination and transport in the liquid phase. This work, published in Nature Energy by Qi Liu's team at City University of Hong Kong, proposes a different reaction scenario: in a diglyme electrolyte, solvent molecules can reversibly insert into the layered manganese-based cathode under high voltage, altering the interlayer diffusion environment and thus enhancing Na⁺ migration and bulk redox kinetics under ultrafast charging conditions.

For many materials science articles to be published in top journals, performance results alone are no longer sufficient. This is especially true when working on membrane and interface materials; explaining the mechanisms through theoretical calculations has become an almost indispensable step. Experiments can tell you that "the results have improved," but if you want to further explain "why they have improved, what the structural changes have actually brought about, and whether this mechanism is credible," you often need to rely on theoretical calculations to complete the logical chain.

Interfacial water is a core foundation for reactions in electrocatalysis. Today, this article introduces a classic work frequently mentioned in the field of interfacial water—an article published in Nature in 2021 by Professor Li Jianfeng's team. The article focuses on interfacial water on single-crystal Pd surfaces under HER conditions, innovatively combining in-situ SHINERS Raman spectroscopy, single-crystal electrochemistry, and theoretical calculations. For the first time, it directly observes the structural change of interfacial water from disorder to order at actual reaction potentials, and further connects this change to the interfacial interaction of Na⁺, the water dissociation process, and HER activity.

In the previous article, we introduced a classic work in the field of interfacial water—an article published in Nature by Professor Li Jianfeng's team, which discovered that the increased proportion of Na⁺ hydrated water (Na·H₂O) at the interface under negative potential enhances HER activity. This article continues in this direction, introducing another classic article on interfacial water: a work published in Nature Catalysis in 2022 by Professor Chen Shengli's team, with Li Peng as the first author. Compared to the previous article, this paper focuses on the pH effect of hydrogen electrocatalysis, explaining why HER/HOR kinetics are slower under alkaline conditions.

Theoretical calculations often yield a wealth of crucial information, but this information is usually scattered across results related to structure, orbitals, and density of states, making it less intuitive to read. Organizing these results into a readily understandable mechanism diagram is a crucial step in publishing high-quality articles. The article published in Nature in 2022 by Junmin Xue's team at the National University of Singapore beautifully illustrates this process. Based on theoretical calculations of the NiO₆ ↔ NiO₄ geometric transition, orbital changes, and reaction energies, the authors created a clear and easy-to-understand schematic diagram of a novel OER mechanism. Today, we'll explain how this mechanism diagram was derived step-by-step from theoretical calculations.

In the past, when working with lithium-sulfur and lithium-oxygen systems, people were more accustomed to using thermodynamic indicators such as adsorption energy, reaction energy barrier, and free energy to screen catalysts. However, what truly blocks the reaction is often not whether the first step of the reaction can occur, but rather that the accumulation of insulating solid intermediates such as Li₂S₂ and Li₂O₂ blocks electron transport, making it increasingly difficult for subsequent reactions to continue.