ABSTRACT Data‐driven artificial intelligence provides strong technical support for addressing global energy and environmental issues. The powerful data processing and analysis capabilities of machine learning (ML) can quickly predict electrocatalytic performance, improving the efficiency of catalyst design and addressing the time‐consuming and inefficient nature of traditional catalyst design. By integrating ML with theoretical calculations and experiments, catalytic reaction processes can be precisely regulated. This not only accelerates the discovery of new catalysts but also drives the development of more efficient and environmentally friendly sustainable energy technologies. In this article, we discuss new approaches to discovering novel catalysts driven by ML, focusing on catalytic activity prediction, reaction energy barrier optimization, and the design of innovative catalytic materials. We systematically analysis the application of ML in the field of electrocatalysis and explore the future prospects of ML in this domain. We provide a comprehensive and in‐depth analysis of the application of ML in the field of electrocatalysis and explore its potential for future development.

The optimization of batteries is a challenge for sustainable human development. Batteries have played a pivotal role in reducing greenhouse gas emissions across diverse sectors, including light and heavy transportation, power generation, stationary energy storage, and industrial processes, thereby mitigating environmental pollution. Despite these advancements, a comprehensive understanding of battery operational processes remains elusive. Critical aspects, such as reaction mechanisms, side reactions, ion transport, and the formation of solid electrolyte interphases (SEI) are still not fully elucidated. Recently, with the continuous improvement of synchrotron-related technology, the advantages of X-ray absorption spectroscopy (XAS) in the research of battery materials have become more and more prominent, providing an important skill for the research of battery materials. This review focuses on the application of XAS in the research of lithium-ion (Li-ion) batteries, all-solid-state batteries (ASSBs) and lithium–sulfur (Li–S) batteries and demonstrates the key role of XAS in analyzing the interface changes between electrode materials and electrolytes and optimizing battery performance. Moreover, XAS technology enables researchers to monitor the structural and chemical state changes of battery materials under real-world operating conditions in real time, providing a theoretical basis for the development of safer, environmentally friendly, and more cost-effective battery materials. Despite the significant progress made by XAS technology in the study of battery materials, challenges remain, such as the difficulty of capturing fast dynamic processes in real time. In the future, advances in XAS technology for batteries will need to be further developed in conjunction with other characterization methods to gain deeper insights.

Sluggish surface reaction is a critical factor that strongly governs the efficiency of photocatalytic solar fuel production, particularly in CO 2 -to-ethanol photoconversion. Here, inspired by the principles underlying enzyme catalytic proficiency and specificity, we report a biomimetic photocatalyst that affords superior CO 2 -to-ethanol photoreduction efficiency (5.5 millimoles gram −1 hour −1 in average with 98.2% selectivity) distinctly surpassing the state of the art. The key is to create a class of catalytic pocket, which contains spatially organized NH 2 …Cu-Se(-Zn) multiple functionalities at close range, over ZnSe colloidal quantum wells. Such structure offers a platform to mimic the concerted cooperation between the active site and surrounding secondary/outer coordination spheres in enzyme catalysis. This is manifested by the chemical adsorption and activation of CO 2 via a bent geometry, favorable stabilization toward a variety of important intermediates, promotion of multielectron/proton transfer processes, etc. These results highlight the potential of incorporating enzyme-like features into the design of photocatalysts to overcome the challenges in CO 2 reduction.

Abstract Developing efficient and stable Pt‐based oxygen reduction reaction (ORR) electrocatalysts via both economical and controllable routes is critical for the practical application of electrochemical energy devices. Herein, a scalable, controllable, and general ambient‐O 2 ‐involved aqueous‐solution cultivating strategy to prepare Pt x M y (M = Ni, Fe, Co) bunched‐nanocages aerogels (BNCs AG) is demonstrated, based on a newly established high‐M‐to‐Pt‐precursor‐ratio‐and‐B‐incorporation‐facilitated M‐rich core and Pt‐rich shell hydrogel formation process. The Pt 83 Ni 17 BNCs AG shows prominent ORR performance with a mass activity (MA) of 1.95 A mg Pt −1 and specific activity of 3.55 mA cm −2 , which are 8.9‐times and 9.6‐times that of Pt supported on carbon (Pt/C), respectively. Particularly, the Pt 83 Ni 17 BNCs AG displays greatly enhanced durability (MA 82.6% retention) compared to Pt/C (MA 31.8% retention) after a 20 000‐cycles accelerated durability test. Systematic studies including density functional theory calculations uncover that the excellent activity is closely related to the optimized ligand and strain effects with the optimized Ni content in this aerogel; the outstanding durability is endowed by the lowered‐down Ni leaching with the optimized Pt/Ni ratio and the inhibited sintering due to its appropriate porosity. This work provides new perspectives on the development of electrocatalysts with both high performance and low cost.

Abstract The photocatalytic activation of inert aromatic C─H bonds under mild conditions remains a major challenge due to the inherent stability of sp 2 C─H bonds and the lack of efficient, selective heterogeneous photocatalysts. Herein, by strategically balancing the solubility of aniline‐functionalized arsenic polyoxomolybdate (AsPOM) with the organic linker of 1,4‐bi(3‐dimethylamino‐1‐oxoprop‐2‐enyl)benzene (BDOEB), a new 3D covalent AsPOM‐organic polymer, termed POF‐2, was successfully prepared. Its short‐ to medium‐range ordered structure was resolved using the advanced total scattering atomic pair distribution function (PDF). The unique architecture of POF‐2 synergistically combines the strong oxidative capability of AsPOM with the tunable light absorption and oxygen activation ability of organic monomers, narrowing the bandgap from 3.13 eV (AsPOM) to 2.28 eV (POF‐2) and extending light absorption to 575 nm. Under ambient conditions with low‐energy visible‐light irradiation (10 W LED), POF‐2 exhibits exceptional photocatalytic performance in aromatic C─H bromination and [3+2] cycloaddition reactions, achieving >99% conversion and >99% selectivity. Mechanistic studies reveal that the well‐defined donor–acceptor (D–A) structure of POF‐2 facilitates rapid hole (h + )‐mediated C─H activation on AsPOM nodes and selective 1 O 2 generation on BDOEB linkers, avoiding nonproductive substrate mineralization. This work not only demonstrates a new 3D covalent AsPOM‐organic polymer for C─H functionalization but also provides a blueprint for designing molecularly precise, multifunctional photocatalysts for sustainable organic synthesis.

Propylene is a high value-added large-scale petrochemical product, and propane dehydrogenation (PDH), as a process for the direct production of propylene, has gained significant interest due to shale gas extraction and related industrial developments. However, it is still scientifically challenging to develop efficient multiphase catalysts for effective propane adsorption/activation, rapid product separation, and suppressed coking to ensure long-term stability. Mesoporous materials have excellent structural properties such as high specific surface area, uniform particle size, customizable porous structures and compositions, and some high-temperature-resistant branches (mesoporous SiO 2 , etc.) are well suited to serve as excellent carriers for thermal catalysis. Extensive efforts have been dedicated to modifying catalytic systems through elemental incorporation for enhanced propane dehydrogenation (PDH) performance. In this context, rare earth elements (REEs), characterized by their strategically abundant reserves in China and distinctive 4f electronic configurations, exhibit multifunctional potential across catalysis, optoelectronics, and magnetic material engineering—attributes rooted in their unique electron occupancy and lanthanide contraction effects. This review explores advances and interdisciplinary applications of propane dehydrogenation, mesoporous materials, and rare earths and presents prospects and challenges for their application in the development of catalysts for propane dehydrogenation.

An overview of self-discharge mechanisms in supercapacitors, including physicochemical insights, mitigation strategies, and emerging concepts aimed at enhancing energy retention and device longevity.

Abstract The in‐depth understanding of local atomic environment–property relationships of p‐block metal single‐atom catalysts toward the 2 e − oxygen reduction reaction (ORR) has rarely been reported. Here, guided by first‐principles calculations, we develop a heteroatom‐modified In‐based metal–organic framework‐assisted approach to accurately synthesize an optimal catalyst, in which single In atoms are anchored by combined N,S‐dual first coordination and B second coordination supported by the hollow carbon rods (In SAs/NSBC). The In SAs/NSBC catalyst exhibits a high H 2 O 2 selectivity of above 95 % in a wide range of pH. Furthermore, the In SAs/NSBC‐modified natural air diffusion electrode exhibits an unprecedented production rate of 6.49 mol peroxide g catalyst −1 h −1 in 0.1 M KOH electrolyte and 6.71 mol peroxide g catalyst −1 h −1 in 0.1 M PBS electrolyte. This strategy enables the design of next‐generation high‐performance single‐atom materials, and provides practical guidance for H 2 O 2 electrosynthesis.

The development of clean and efficient renewable energy is of great strategic importance to realize green energy conversion and low-carbon growth. Hydrogen energy, as a renewable energy with "zero carbon emission", can be efficiently converted into hydrogen energy and electric energy by electrolysis of water to hydrogen technology. Anion-exchange membrane water electrolysis (AEMWE), substantially advanced by nonprecious metal electrocatalysts, is among the most cost-effective and promising water electrolysis technologies, combining the advantages of proton exchange membranes with the proven technology of traditional alkaline water electrolysis and potentially eliminating the disadvantages of both. In this paper, the latest results of AEMWE research in recent years are summarized, including the AEMWE mechanism study and the hot issues of low-cost transition metal hydrogen evolution reaction and oxygen evolution reaction electrocatalyst design in recent years. The key factors affecting the performance of AEMWE are pointed out, and further challenges and opportunities encountered in large-scale industrialization are discussed. Finally, this review provides strong guidance for advancing AEMWE.

Abstract The in‐depth understanding of local atomic environment–property relationships of p‐block metal single‐atom catalysts toward the 2 e − oxygen reduction reaction (ORR) has rarely been reported. Here, guided by first‐principles calculations, we develop a heteroatom‐modified In‐based metal–organic framework‐assisted approach to accurately synthesize an optimal catalyst, in which single In atoms are anchored by combined N,S‐dual first coordination and B second coordination supported by the hollow carbon rods (In SAs/NSBC). The In SAs/NSBC catalyst exhibits a high H 2 O 2 selectivity of above 95 % in a wide range of pH. Furthermore, the In SAs/NSBC‐modified natural air diffusion electrode exhibits an unprecedented production rate of 6.49 mol peroxide g catalyst −1 h −1 in 0.1 M KOH electrolyte and 6.71 mol peroxide g catalyst −1 h −1 in 0.1 M PBS electrolyte. This strategy enables the design of next‐generation high‐performance single‐atom materials, and provides practical guidance for H 2 O 2 electrosynthesis.

Abstract Atmospheric moisture is a sustainable clean water source that can solve the shortage of fresh water in arid areas. Herein a 2D covalent organic framework (COF‐ok) was reported as a promising porous sorbent for solar‐driven atmospheric water harvesting. COF‐ok with ortho ‐ketoenamine linkage was extremely stable in harsh environment, including in boiling water, strong acids and bases. Because of the balanced hydrophilic and hydrophobic sites in channels, COF‐ok showed a high water uptake of 0.33 g g −1 at a low relative humidity of 34 % featuring a characteristic S‐shaped water sorption isotherm with low regeneration temperature (∼45 °C) and excellent cyclic stability. A laboratory‐scale water harvesting system could collect water of 161 g kg −1 under sunlight.

This review highlights recent advances in CO 2 photocatalytic reduction using polyoxometalate composites (MOFs/g-C 3 N 4 /LDHs), offering insights to optimize performance.