In the design of SACs, multiple variables (such as metal type, coordination configuration, substrate combination, etc.) poses significant challenges for traditional trial-and-error approach. The combination of DFT and ML brings new strategy of rapidly and effectively screening potential SACs. The catalytic mechanism is deeply understood from distinctive insights, which paves the way for more sustainable ammonia production.

Electrochemical CO₂ reduction (CO₂RR) is a promising process for reducing CO₂ emissions and producing high-value chemicals. However, this process remains hindered by diffusion-limited mass transfer, low activity, and high overpotentials. Here, we controllably prepared hierarchically porous nitrogen-doped carbon, carbon nanosheets, and carbon nanotubes confined single-atom Fe catalysts for electrochemical CO₂ reduction. The hierarchically porous Fe-N-C (Fe-HP) exhibited prominent performance with a Faradaic efficiency of CO (FE_CO) up to 80 % and a CO partial current density (j_CO) of -5.2 mA cm⁻² at -0.5 V vs. RHE, far outperforming the single-atom Fe on N-C nanosheets (Fe-NS) and N-C nanotubes (Fe-NT). The detailed characterizations and kinetic analysis revealed that the hierarchically porous structure accelerated the mass transfer and electron transfer processes toward single-atom Fe sites, promoting the desorption of CO and thereby enhancing CO₂ reduction efficiency. This study provides a promising approach to designing efficient single-atom catalysts with porous structures for energy conversion applications.

Using the experimentally known aromatic icosahedral B₁₂H₁₂^2– and B₁₁CH₁₂^– as precursors and based on extensive density functional theory (DFT) calculations, bottom-up approaches are established to form a series of novel superatom-assembled 2D few-layered borophanes and carborophanes and the experimentally known 3D α-B₁₂, γ-B₂₈, and B₄C crystals which are all semiconductors in nature. In particular, the newly predicted trilayer, tetralayer, and pentalayer carborophanes (CB₁₁-CBC)_nH₈ (n=3-5) with the calculated band gaps of E_gap=1.32–1.26 eV appear to be well compatible with traditional silicon semiconductors in band gaps, presenting the viable possibility of a new class of boron-carbon binary 2D semiconducting nanomaterials different from monolayer graphene which features a Dirac cone.

A study published in Forest Ecosystems reveals that bark beetle-induced logging in Central Europe follows a 9 to 12-year cycle tied to solar activity and weather patterns. Researchers analyzed nearly 50 years of forestry and climate data from Austria, Czechia, and Slovakia, linking low solar activity to hotter, drier weather and severe beetle outbreaks, with implications for climate-informed forest management.

Research has shown that ferroptosis can overcome chemotherapy resistance induced by apoptosis, making the combination of chemotherapy and ferroptosis a very promising strategy for cancer treatment. However, the high levels of glutathione in the tumor environment and insufficient intracellular iron content limit the anticancer effects mediated by ferroptosis. Recently, a study published in Nano Research utilized the tumor environment to achieve a "multi-machine integrated" combined strategy, enhancing the therapeutic effects of chemotherapy and ferroptosis. The study was published in Nano Research with the DOI of 10.26599/NR.2025.94907298.

The Ag nanoparticles were deposited on the hBN surface, and the synergistic effect of hexagonal boron nitride nanosheets and silver nanoparticles was utilized to achieve superlubricity with very low coefficient of friction and wear rate.

A novel PbTiO₃-based perovskite system, (1-x)PbTiO₃-xBiYbO₃, has been synthesized using a distinctive high-pressure and high-temperature technique. The system exhibits an unusual enhanced tetragonalities compared to pristine PbTiO₃ (c/a = 1.064). Consequently, NTE over an extended temperature range has been realized in 0.95PbTiO₃-0.05BiYbO₃ ( = -2.18 ´ 10^-5/K, 300 - 820 K) and 0.90PbTiO₃-0.10BiYbO₃ ( = -1.85 ´ 10^-5/K, 300 - 850 K), respectively, when compared to that of pristine PbTiO₃ ( = -1.99 ´ 10^-5/K, 300 - 763 K). Our experimental and theoretical studies indicate that the improved tetragonalities and expanded NTE temperature range result from stronger Pb/Bi-O and Ti/Yb-O bond strengths, and an asymmetrically distributed charge density. The present study presents a new instance of NTE across a broad temperature range, highlighting its potential as an effective thermal expansion compensator.

Cellular ceramic structures (CCSs) are promising candidates for structural components due to their low density and superior strength. However, the brittleness and poor energy absorption of CCSs severely limit their applications. Inspired by the dual-phase interpenetrating architectures in natural materials, bioinspired dual-phase composites were developed to achieve superior strength and energy absorption simultaneously. Importantly, structural components are subjected to not only quasi-static loading but also dynamic impact in application. Although mechanical properties of dual-phase composites under quasi-static loading have been investigated, their performance under dynamic loading has rarely been revealed. Moreover, how structural parameters affect mechanical properties of CCSs-based dual-phase interpenetrating composites remains unclear.