SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-025-3547-7
Inorganic perovskite solar cells (IPSCs) have attracted significant attention due to their excellent light and thermal stability and potential in tandem applications. However, their efficiency and stability are often limited by residual lattice stress and defects at interfaces and within the bulk, causing severe nonradiative recombination. Here, we introduce a zero-dimensional supramolecular complex, (ETP)2SbCl5, as a dual-interface and bulk modifier to regulate CsPbI3 film growth. The modifier exhibits spatial segregation: ETP+ cations anchor at the buried interface, passivating defects on TiO2 and perovskite surfaces; Sb3+ and Cl− ions diffuse into the bulk during annealing, relieving residual stress; and Cl− accumulates on the top surface, passivating cation defects. Consequently, the modified CsPbI3 solar cell achieves a power conversion efficiency (PCE) of 21.71% and an open-circuit voltage (VOC) of 1.27 V, retaining 97.4% of initial efficiency after 500 h of maximum power point (MPP) tracking. This work demonstrates a synergistic strategy to simultaneously address interfacial and bulk defects, advancing high-performance and stable inorganic photovoltaics.
SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-025-3748-9
Direct regeneration is a sustainable solution for recycling spent lithium-ion batteries (LIBs), yet the irregular strains induced by the irreversible FePO4 phase after cycling hinder Li+ replenishment in spent LiFePO4 cathodes. This study proposes a lattice stress modulation strategy that reduces FePO4 to Fe2P2O7, reducing unit cell volume from 271.7 to 122.6 Å3, releasing residual stress and reconstructing continuous Li+ transport channels. The phase transformation reconstructs FeO6 octahedra, lowering the migration energy barrier for ions. This synergistically weakens steric effects, facilitating Li+ replenishment and eliminating Li-Fe anti-site defects. Regenerated LiFePO4 cathodes achieve 80.2% capacity retention after 1000 cycles at 2C, outperforming commercial cathodes. The work establishes fundamental principles for the pre-treatment stage of direct regeneration and provides a paradigm-shifting solution for sustainable LIB recycling.
Journal of Fuel Chemistry and Technology•2026•DOI: 10.1016/S1872-5813(26)60710-4
Lignin pyrolysis is a promising route for sustainable production of high-value phenolic chemicals, yet the intricate radical reaction network remains a major bottleneck to optimizing product selectivity. This work constructs a standardized DFT computational database that systematically describes the fast pyrolysis of vanillyl alcohol at 823.15 K. The database features three key components: primary reaction pathways, thermodynamic energy barriers, and atomic-level electronic fingerprints. The dataset covers primary reaction pathways, secondary rearrangements, and both global and local reactivity indices of key intermediates. Notably, it innovatively integrates electronic-structure fingerprints, filling the gap in reaction-network–electronic-property correlation data. Standardized computational workflows and rigorous quality control ensure accuracy, consistency, and reproducibility. The public release of this dataset provides a reliable theoretical benchmark for mechanistic studies of lignin pyrolysis and offers foundational data support for rational design of new catalysts and refinement of reaction kinetic models. Ultimately, this database not only provides an important reference for data-driven catalyst development but also lays a theoretical foundation for precise regulation of lignin depolymerization.
SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-025-4163-y
Liquid metals (LMs) are promising catalyst systems due to their unique interfacial properties, yet migration and aggregation of active species cause performance degradation. Here, we report a composition optimization strategy using a Ga-In eutectic liquid metal support to reduce surface energy and achieve homogeneous incorporation of Cu species (GaIn-Cu). Comprehensive characterizations confirm uniform Cu dispersion, which inhibits migration and formation of CuGa2 intermetallic phases during CO2 electroreduction (CO2RR). The GaIn-10-Cu catalyst achieves a maximum CH4 Faradaic efficiency of 73.49% at -0.8 V vs. RHE, significantly higher than Ga-Cu (61.49%). Moreover, GaIn-10-Cu exhibits enhanced stability for CH4 generation over 40 h of continuous operation. In-situ spectroscopic studies reveal that GaIn-10-Cu favors formation and protonation of key *CHO and *OCH3 intermediates, steering selectivity toward CH4. This work demonstrates that tuning LM composition modulates catalytic site performance, offering a strategy for durable and selective LM-based electrocatalysts.