Over nearly five decades, biomolecular simulation techniques have become indispensable tools for uncovering fundamental principles governing life at molecular scale. These computational approaches enable quantitative characterization of complex biomolecular events including protein folding, conformational dynamics and protein‑protein interactions, and have greatly advanced both fundamental and applied biological research. In recent years, the integration of machine learning, especially deep‑learning algorithms, has sparked substantial innovation within this field.

Solid electrolytes are promising materials for safer, more compact all-solid-state batteries, but producing smooth thin films with high ionic conductivity remains challenging. In a recent study, researchers from Shibaura Institute of Technology, Japan, developed a multilayer method using lithium borohydride and lithium iodide to create high-iodine thin films. Their approach improved iodine incorporation, maintained relatively smooth surfaces, and produced good room-temperature ionic conductivity, opening new possibilities for thin-film solid electrolytes.

Lithium cobalt oxide (LiCoO₂, LCO) stands as one of the most representative cathode materials in lithium-ion batteries. The improvement in energy density of LiCoO₂ is essentially achieved by increasing the charge cut-off voltage. However, under high-voltage conditions, the electrolyte solvent molecules undergo severe oxidative decomposition at the cathode interface. Moreover, a series of issues including transition metal dissolution, oxygen release, and deteriorated thermal stability, have become bottlenecks that severely restrict its practical application.

To address this challenge, Prof. Yang Sun (Sun Yat-sen University), Associate Researcher Maolin Yang (Xiamen University), Professors Qiaobao Zhang (Xiamen University), Yu Qiao (Xiamen University), and Academician Shi-gang Sun (Xiamen University) have proposed a novel strategy to stabilize high-voltage LiCoO₂ cathodes by coating them with a conformal zeolite layer using a scalable high-speed solid-phase mechanofusion technique. The sub-nano channels of zeolite enable complete Li⁺ desolvation, creating a locally supersaturated electrolyte that suppresses solvent decomposition. The Zeolite@LCO cathode achieves ~83% capacity retention after 300 cycles at 4.8 V and stable operation at 5.0 V, with significantly enhanced thermal safety. This work provides a translatable paradigm for high-energy-density lithium-ion batteries. This work was recently published online in Science Bulletin.

The development of efficient, durable, and cost-effective oxygen evolution reaction (OER) electrocatalysts is essential for advancing renewable energy technologies. Herein, a novel strategy is reported that spatially confines a nanoscale localized high-entropy oxide (LHEO) consisting of Fe, Co, Ni, Zn, and Mn within α-Fe2O3, forming a unique α-Fe2O3@LHEO nanoarchitecture. The catalyst exhibits outstanding OER performance for alkaline water splitting, achieving a current density of 10 mA/cm2 at a low overpotential of 229 mV with a small Tafel slope of 34.4 mV/dec, significantly outperforming commercial RuO2 (326 mV, 118.8 mV/dec). It also shows excellent long-term stability over 1000 h at 100 mA/cm2 without notable activity degradation. Applied in rechargeable zinc–air batteries with natural seawater, the α-Fe2O3@LHEO cathode delivers a high power density of 88.3 mW/cm2 and stable operation over 600 cycles, substantially surpassing the benchmark Ru-Pt electrocatalyst (74.7 mW/cm2, 170 cycles). Combined experimental and theoretical studies reveal that LHEO induces lattice strain in α-Fe2O3, modulates its electronic structure, and lowers the crystal field splitting energy to stabilize high-spin Fe3+. These effects enhance metallic character for efficient charge transfer and optimize the adsorption/desorption of key oxygen reaction intermediates, thus shifting the OER pathway from the conventional adsorbate evolution mechanism (AEM) to the more energetically favorable lattice oxygen mechanism (LOM) with the energy barrier reduced from 1.85 to 1.71 eV. Overall, this work proposes a novel localized high-entropy engineering approach that overcomes key bottlenecks in designing efficient and durable OER electrocatalysts based on earth-abundant materials.