The selective valorization of lignin-derived quinones into high-value aliphatic alcohols is a sustainable yet challenging route for biomass upcycling, particularly in environmentally benign media. Herein, we report a robust catalytic strategy for the selective hydrodeoxygenation (HDO) of 2,6-dimethoxy-1,4-benzoquinone (DMBQ) to 1,4-cyclohexanediol (CHDO) in neat water. Using a wet-chemical approach, ultra-small ruthenium (Ru) nanoclusters were precisely engineered onto rod-shaped CeO₂ supports. The resulting Ru/CeO₂ catalyst, with a low Ru loading of ~ 0.97 wt.%, achieves an unprecedented CHDO yield of 96.7% at 200 °C and 2 MPa H₂, significantly outperforming current benchmarks involving organic solvents. Advanced characterizations (aberration corrected-high-angle annular dark-field scanning transmission electron microscopy (AC-HAADF-STEM) and X-ray absorption fine structure (XAFS)) reveal that strong metal–support interactions (SMSI) stabilize the Ru nanoclusters and generate abundant interfacial oxygen vacancies. These sites work synergistically to activate C–O bonds, facilitating a kinetically preferred “deoxygenation-before-saturation” pathway that suppresses over-hydrogenated byproducts. This study not only overcomes the limitations of poor solubility and low selectivity in aqueous systems but also provides atomic-level insights into designing cluster-based catalysts for complex biomass transformations.

Asymmetric diatomic catalysts (ADCs) represent a promising class of sustainable electrocatalysts, featuring exceptional atom efficiency and dual active sites with asymmetric coordination environments. The asymmetric charge distribution in ADCs generates a local built-in electric field, enhancing charge separation/transfer and facilitating synergistic multi-step catalysis. This inherent structural complexity boosts catalytic performance by modulating the adsorption orientation and electronic configuration of intermediates. Importantly, the establishment of precise structure-activity correlations and the elucidation of underlying reaction mechanisms are of critical significance. This review provides a comprehensive overview of recent advancements in ADCs, with particular emphasis on classification methodologies, the application of artificial intelligence (AI), advanced characterization techniques, and their applications in key electrocatalytic reactions, such as oxygen reduction (ORR), oxygen evolution (OER), hydrogen evolution (HER), and carbon dioxide reduction (CO₂RR). Finally, the unresolved challenges and proposes potential research directions to advance the implementation of ADCs in energy systems are discussed.

Using first-principles calculations, we systematically investigated the hydrogen evolution reaction (HER) potential of 27 types of homogeneous dual-atom M₂-N₆-graphene catalysts. Shared nitrogen atoms between dual metal atoms were identified as crucial adsorption sites for hydrogen atoms. Notably, we found that relying solely on the free energy of hydrogen adsorption ( ${\mathrm{\Delta }G}_{{\mathrm{H}}^{\ast }}$) could exclude the extremely unfavorable substrates, but may lead to misleading assessments of HER activation for substrates with modest ${\mathrm{\Delta }G}_{{\mathrm{H}}^{\ast }}$. Thermodynamic activity evaluation reveals that M₂-N₆-graphene (M = Cr, Co, Ni, Cu, Os, Pt) models exhibit promising HER activities. Kinetic analysis, based on the Volmer–Tafel mechanism, determined that the hydrogen coverage and relative distance between the adsorbed hydrogen atoms in the Tafel step affect the reaction energy barrier significantly. The coverage limits depend on the reaction free energy of the non-spontaneous third hydrogen adsorption step. By integrating the kinetic metric with thermodynamic assessments, we propose that the Co₂-N₆-graphene model displays superior HER activity. We further recommend selecting one of the metal positions in M_aM_b-N₆-graphene to be Cr and excluding Cu and Ni elements during the selection of the second metal atom when designing heterogeneous M_aM_b-N₆-graphene for alkaline HER catalyst. This study establishes a convenient workflow and provides valuable insights for the rational design of efficient HER catalysts.

The safety of nanoparticle-based drug delivery systems (DDSs) for cancer treatment is still a challenge, restricted by the intrinsic cytotoxicity of drug carriers and leakage of loaded drug. Here, we propose a novel nanocarrier’s cytotoxicity avoidance strategy by synthesizing an encapsulation core–shell structure of zeolitic imidazolate framework-8 (ZIF-8)-based colloid particles (CPs) with an amorphous ZIF-8 skin. This encapsulation structure achieves an ultra-high loading rate (LR) of 90% (i.e., 9 mg doxorubicin (DOX) per 1 mg ZIF-8) for DOX and the protection of DOX from leaking. Notably, to deliver unit-dose drug, this ultra-high LR of 90% significantly reduces the usage of ZIF-8 to 1.2% (2 orders of magnitude) compared to that of DOX@ZIF-8 with a 10% LR, in which cytotoxicity of ZIF-8 could well below the safety limit and then be relatively ignored. Safety, drug delivery efficacy, scale-up ability, and universality of this encapsulation structure have been further verified. Our findings suggest the great potential of this ZIF-8-based encapsulation core–shell structure in the field of drug delivery.

There are increasing concerns about the environmental impact of rising atmospheric carbon monoxide concentrations, thus it is necessary to develop new catalysts for efficient CO oxidation. Based on first-principles calculations, the potential of γ-graphyne (GY) as substrate for metals in the 4th and 5th periods under single-atom and dual-atoms concentration modes has been systematically investigated. It was found that single-atom Co, Ir, Rh, and Ru could effectively oxidate CO molecules, especially for single Rh. Furthermore, proper atoms concentration could boost the CO oxidation activity by supplying more reaction centers, such as Rh₂/GY. It was determined that two Rh atoms in Rh₂/GY act different roles in the catalytic reaction: one structural and another functional. Screening tests suggest that substituting the structural Rh atom in the center of acetylenic ring by Co or Cu atom is a possible way to maintain the reaction performance while reducing the noble metal cost. This systemic investigation will help in understanding the fundamental reaction mechanisms on GY-based substrates. We emphasize that properly exposed frontier orbital of functional metal atom is crucial in adsorption configuration as well as entire catalytic performance. This study constructs a workflow and provides valuable information for rational design of CO oxidation catalysts.