High-voltage high-nickel lithium layered oxide cathodes have garnered extensive research interest and commercial adoption owing to their exceptional energy density. Unfortunately, the deep oxidation–reduction reaction caused by high-voltage high-nickel will produce a quantity of highly active and unstable Ni⁴⁺, which will aggravate interface side reactions such as oxygen evolution, phase transition, and electrolyte decomposition, thereby increasing interface impedance and reducing battery performance. Here, an H₂/Ar reducing atmosphere is used to form a thin rock salt passivation layer on the surface of LiNi_0.6Co_0.2Mn_0.2O₂ (NCM622) high-nickel cathode materials. The time-of-flight secondary ion mass spectrometry (TOF-SIMS) results indicate that electrolyte decomposition and metal ions dissolution are restrained. The battery in-situ differential electrochemical mass spectrometry (DEMS) results display that the production of CO₂ and O₂ gases is repressed. The density functional theory (DFT) calculation results also confirm that the interface lattice oxygen loss is suppressed. These results fully demonstrate that the surface passivation strategy greatly improves the electrode–electrolyte interface stability. At a high voltage of 4.5 V, the surface passivated NCM622 exhibits superior cycling stability (capacity retention rate for 100 cycles: 92.2% vs. 85.0%) and rate performance (output specific capacity at 5 C high current density: 148 mAh·g⁻¹ vs. 127 mAh·g⁻¹) compared to the pristine NCM622. Consequently, the surface passivation strategy treated with reducing substances is recommended to improve the electrode–electrolyte interface stability and further enhance the lithium storage performance of high-voltage high-nickel layered oxide cathodes.

Understanding the correlation between the fundamental descriptors and catalytic performance is meaningful to guide the design of high-performance electrochemical catalysts. However, exploring key factors that affect catalytic performance in the vast catalyst space remains challenging for people. Herein, to accurately identify the factors that affect the performance of N₂ reduction, we apply interpretable machine learning (ML) to analyze high-throughput screening results, which is also suited to other surface reactions in catalysis. To expound on the paradigm, 33 promising catalysts are screened from 168 carbon-supported candidates, specifically single-atom catalysts (SACs) supported by a BC₃ monolayer (TM@V_B/C-N_{n = 0–3}-BC₃) via high-throughput screening. Subsequently, the hybrid sampling method and XGBoost model are selected to classify eligible and non-eligible catalysts. Through feature interpretation using Shapley Additive Explanations (SHAP) analysis, two crucial features, that is, the number of valence electrons (N_v) and nitrogen substitution (N_n), are screened out. Combining SHAP analysis and electronic structure calculations, the synergistic effect between an active center with low valence electron numbers and reasonable C-N coordination (a medium fraction of nitrogen substitution) can exhibit high catalytic performance. Finally, six superior catalysts with a limiting potential lower than −0.4 V are predicted. Our workflow offers a rational approach to obtaining key information on catalytic performance from high-throughput screening results to design efficient catalysts that can be applied to other materials and reactions.

MXene, a family of two-dimensional (2D) transition metal carbides and nitrides have attracted extensive interests for many biochemical applications, including tumour elimination, biosensors, and magnetic resonance imaging (MRI). In this article, we firstly discovered that Ti₃C₂T_x MXene exhibited a highly efficient adsorption capability as hemoperfusion absorbent towards middle-molecular mass and protein bound uremic toxins in the end stage of renal disease (ESRD) treatment. Molecular scale investigations reveal that the high efficiency of MXene for the removal of uremic toxins could be attributed to synergistic effects of physical/chemical adsorption, electrostatic interaction surface of 2D MXene, and transformation of protein secondary structure. 2D MXene materials could be used as a new hemoperfusion sorbent with ultrahigh efficiency for removing uremic toxins during the treatment of kidney disease.