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LY
Verified CAS / Academic Author7 Decoded Studies

Prof. LI Yifan

University of Science and Technology of China

Research Publications & English Decoded Briefs

Showing 7 publications
SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3600-1

Computational Screening of 2D Pentagonal Materials with Room-Temperature Altermagnetism, Multiferroicity, and Topological States

Two-dimensional planar pentagonal crystals, long pursued for their geometrically frustrated lattice configurations and emergent quantum phenomena, have remained challenging to realize due to the intrinsic incompatibility of regular pentagons with Euclidean tiling. Here, we unveil 37 dynamically stable binary planar pentagonal monolayers through high-throughput computational screening of 1470 stoichiometric candidates. These materials exhibit room-temperature magnetism, including ferromagnetic (Curie temperature up to 521 K), antiferromagnetic (Néel temperature up to 761 K), and altermagnetic (Néel temperature = 984 K) ground states, alongside unprecedented electronic states: Dirac semimetals, Dirac half-metal, nodal-loop semimetal, nodal-loop half-metal, and altermagnetic semiconductors (Mn4N2) with giant spin splitting (0.78 eV). The latter achieves pure spin-polarized transport windows (−0.04 to 0.36 eV) and strain-tunable valley splitting (18.2 meV under 4% uniaxial strain). Intrinsic type-II multiferroicity emerges in Fe4C2 and Mn4C2, featuring in-plane electric polarization (1.4 and 1.6 pC/m), ferroelasticity (0.8% and 1.2% reversible strain), and reversal chirality. Topological band analysis identifies chiral edge states in Dirac semimetal pentagons, alongside a magnetic topological insulator with Chern number |C| = 2 in Mo2S4 and W2Te4. Temperature-driven structural transitions in Os2S4 and Tc2S4 from pentagonal to Lieb lattices accompany topological state switching and metal-to-semiconductor transitions. This work establishes pentagonal lattices as a platform for symmetry-driven multifunctionality, bridging geometric frustration with applications in spintronics, nanoelectronics, and quantum devices.

Environmental Chemistry2026DOI: 10.7524/j.issn.0254-6108.2024112804

Effects of Different Functionalized Nanoplastics on the Transformation of Extracellular Antibiotic Resistance Genes in Aquatic Environments

The rapid dissemination of antibiotic resistance genes (ARGs) in aquatic environments poses serious threats to public health and environmental safety under the 'One Health' framework. Nanoplastics (NPs), as co-occurring pollutants, can exacerbate ARG risks by promoting horizontal gene transfer (HGT), yet the influence of different functional groups on extracellular ARG (eARG) transformation remains unclear. This study investigated the effects of carboxy-modified polystyrene NPs (PS-COOH) and amino-functionalized polystyrene NPs (PS-NH2) compared to unmodified polystyrene NPs (PS) on the transformation of the extracellular resistance plasmid IE-V1955 (carrying an ampicillin resistance gene) into Escherichia coli DH5α. Results showed that PS-COOH exposure promoted plasmid transformation similarly to PS, with effects increasing over 0.1–20 mg·L−1. Low concentrations (0.1–0.5 mg·L−1) of PS-NH2 also enhanced transformation, with stronger effects than PS-COOH at equal doses, whereas high concentrations (1–20 mg·L−1) inhibited it. Mechanistically, PS-COOH (0.1–20 mg·L−1) and low PS-NH2 induced intracellular reactive oxygen species (ROS), increased cell membrane permeability, elevated the protein-to-polysaccharide ratio in extracellular polymeric substances (EPS), and promoted biofilm formation, thereby facilitating transformation. High PS-NH2 concentrations caused excessive ROS leading to cell lysis and formed aggregates with plasmids larger than membrane pores, blocking uptake. These findings provide a theoretical basis for assessing the combined environmental health risks of NPs and ARGs.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3756-5

Efficient photocatalytic Minisci-type cross-coupling over ultra-thin graphitic carbon nitride nanosheet

Photochemical organic synthesis exploits the distinctive redox properties of excited-state photocatalysts to avoid stoichiometric redox reagents, enabling green and sustainable transformations. However, the conversion efficiency of light-to-chemical energy remains a key bottleneck for large-scale application. Here, we synthesize ultra-thin graphitic carbon nitride (g-C3N4) nanosheets by regulating precursor types and thermal protocols. In photochemical Minisci-type cross-couplings, this ultra-thin carbon nitride exhibits high catalytic efficiency, achieving rates of 40 mmol g_cat−1 h−1 under LED irradiation and 10.9 mmol g_cat−1 h−1 under natural sunlight. The photocatalyst's high specific surface area (120 m2 g−1) enhances substrate adsorption capacity and accelerates surface electron transfer, boosting photocatalytic efficiency. Furthermore, the material demonstrates excellent recycling stability, and the reaction system was successfully scaled to gram-level, highlighting its potential for industrial applications. This work provides a typical case for solar-driven organic synthesis and inspires further developments in heterogeneous photocatalysis.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3897-6

Decoding the true active site in cobalt single-atom catalysts: pyridinic nitrogen-dominated electrosynthesis of hydrogen peroxide in acidic media

Decoding the nature of catalytically active sites is an essential prerequisite for the rational design of catalysts for electrochemical H2O2 synthesis, but faces significant challenges, particularly for controversial cobalt single-atom catalysts (Co SACs). Herein, we report trace Co single-atom sites embedded within pyridinic N-rich carbon nanospheres (Co1-NNH3-C), synthesized via a self-assembly coupled surface-coating strategy. The Co1-NNH3-C catalyst demonstrates remarkable H2O2 selectivity (99%) and activity at current density of −3.5 mA cm−2 in 0.1 M H2SO4. Through a combined approach of molecular probe experiments, surface modification, and density functional theory (DFT) calculations, we disclose that pyridinic N, rather than Co single atoms, serves as the direct active site for 2e− oxygen reduction reaction (ORR). The trace Co (0.05 wt%) indirectly facilitated pyridinic N formation during pyrolysis but exhibits negligible direct catalytic involvement. DFT reveals pyridinic N sites optimize OOH intermediate adsorption (ΔG*OOH = 4.0 eV) and minimize reaction overpotential of 0.20 V, enabling scalable H2O2 production (907.5 mmol gcat−1 h−1). This work redefines the role of trace metal in SACs, providing a paradigm for designing metal-induced carbon catalysts for sustainable electrosynthesis for H2O2.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3934-1

Bioinspired Reprocessable Dual Crosslinked Solid-Solid Phase Change Material for Solar-Assisted Thermal Energy Storage and Multi-Scenario Thermal Camouflage

Solar energy, a clean and abundant resource, can be stored as latent heat in solid-solid phase change materials (SSPCMs) and subsequently utilized, offering great potential for advancing passive thermal management technologies such as thermal camouflage. Conventional SSPCMs often require active heating for high-temperature conditions, leading to additional energy consumption. Moreover, their permanent crosslinked structures limit reprocessability and increase environmental burden. Herein, we present a lizard-skin-inspired, solar-thermal-responsive, and reprocessable SSPCM (FTSPCM) featuring a dual crosslinked structure composed of dynamic phenol–carbamate bonds and Fe3+@Tannic acid (TA) coordination. Polyethylene glycol (PEG) functions as the phase change segment, while TA introduces both reversible covalent crosslinking and photothermal responsiveness. The FTSPCM exhibits a high latent heat of 102.9 J g−1, excellent shape stability, and maintains its thermal performance after three reprocessing cycles at 120 °C. The Fe3+@TA coordination network enables strong near-infrared absorption and efficient solar-thermal conversion, achieving a surface temperature of 62 °C and a conversion efficiency of 96.85% under 2 Suns irradiation. This dual-function design allows the material to achieve passive thermal camouflage via latent heat release at low temperatures and solar-assisted photothermal heating at high temperatures. This work presents a sustainable strategy for developing reprocessable, solar-responsive SSPCMs, showcasing the distinctive advantages of tannic acid-derived polyphenol chemistry in constructing passive thermal management systems for energy-efficient thermal camouflage and solar-driven thermal energy storage.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-4012-4

Multi-stimuli-responsive phase change hydrogels with dynamic fluorescence chromism based on AIE hydrophobic carbon dots for advanced encryption

Stimuli-responsive fluorescent hydrogels, owing to their tunable optical properties and unique smart response characteristics, have significant potential in encryption applications and information security. However, most current systems are limited to single-stimulus responsiveness and lack the capability for programmable information erasure or multi-modal dynamic synergy. Hence, we propose a multi-stimuli-responsive phase-change hydrogel incorporating aggregation-induced emission hydrophobic carbon dots (AIE-HCDs) and polyethylene glycol (PEG)-cellulose network, demonstrating dynamic fluorescence chromism under various external triggers. The hydrogel exhibits solvent-exchange-triggered fluorescence color changes from blue to red, enabled by the concentration modulation of AIE-HCDs through the exchange between PEG and water. Additionally, the temperature-induced phase transition of PEG from crystalline to molten state modulates the aggregation and dispersion of AIE-HCDs, thereby enabling dynamic fluorescence color changes. The phase transition further confers excellent shape-memory behavior and adjustable mechanical properties, with the tensile modulus varying from 6.28 MPa in the molten state to 36.23 MPa in the crystalline state, while maintaining high transparency (~88% in the molten state). By utilizing micro-contact printing and the multi-stimulus response, an encryption platform enables information to be hidden, selectively read under sequential stimuli (thermal, UV, and solvent), and completely erased upon demand. This strategy demonstrates significant potential for advancing high-level information encryption and anti-counterfeiting technologies.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4216-7

Boosting efficiency to 13.07% in flexible Cu2ZnSn(S,Se)4 solar cells via heterojunction regulation of defects and stress

Flexible Cu2ZnSn(S,Se)4 (CZTSSe) solar cells are promising for lightweight and mechanically pliable photovoltaics, yet their performance is limited by severe non-radiative recombination and residual stress. Here, we report a sealed constant temperature (SCT) annealing strategy that simultaneously optimizes the CZTSSe/CdS heterojunction and alleviates stress. Under uniform mild thermal conditions (85°C, 5 h), SCT annealing promotes gradient diffusion of Cd2+ into the absorber, partially substituting Zn2+, which optimizes band alignment, passivates interface defects, and suppresses near-interface CuZn defects. This reduces open-circuit voltage loss and improves fill factor. The flexible device achieves a power conversion efficiency of 13.07%, a significant improvement over the reference (12.1%). The SCT strategy also enhances mechanical flexibility by reducing residual stress. Our findings provide a controllable route to advance both efficiency and flexibility of flexible CZTSSe solar cells.