Embedded Files
International Research Project (IRP)
Enabling New Two-Dimensional Emergent Materials by Defects and Heterostructures (ENTER-2D)
The ENTER-2D project aims at realizing original two dimensional (2D) materials based on 2D heterostructures and defect engineering. This International Research Project (IRP) funded by the CNRS and MOST started in january 2025 and brings together French and Taiwanese teams from the MPQ Laboratory (CNRS/Université Paris Cité), C2N Laboratory (CNRS/Université Paris Saclay), CCMS Laboratory (National Taiwan University) and GSAT (National Taiwan University).
《Ceramics International》51 (2025) 44911-44918
Engineering the electronic and optical properties of monolayer silicon carbide via molecular doping
DFT calculations demonstrate that molecular doping provides a versatile way to engineer the electronic and optical properties of monolayer silicon carbide (2D SiC). Electron-donating molecules such as TTF induce n-type doping, while electron-withdrawing molecules like F4TCNQ and TCNQ lead to p-type behavior. The doping efficiency and band alignment can be further tuned by an external electric field. Moreover, certain adsorbates (CCO, CN6-CP, F4TCNQ, TCNQ) markedly enhance visible-light absorption, highlighting the potential of molecule-doped 2D SiC for future optoelectronic and solar-energy applications.
《ACS Nanoscience Au》5 (2025) 314-323
Enhanced Photocatalytic Performance of Halogenated Phenylacetylene-Decorated Cu2O Surfaces via Electronic Structure Modulation: A DFT and Experimental Study
In our work, we discovered that decorating Cu2O surfaces with halogenated phenylacetylene molecules can dramatically boost their photocatalytic activity. By introducing electron-withdrawing halogens, we were able to tailor the surface electronic structure, reduce charge recombination, and enhance visible-light-driven reactions. This approach offers a simple yet powerful strategy to improve photocatalysts for solar energy conversion and environmental remediation.
《Nature Communications》16 (2025) 5080
Direct evidence of coupling between charge density wave and Kondo lattice in ferromagnet Fe5GeTe2
A groundbreaking study on Fe5GeTe2 reveals direct experimental evidence of coupling between a charge density wave (CDW) and the Kondo lattice—a rare coexistence in a ferromagnetic material. Using scanning tunneling microscopy and spectroscopy, the researchers observed a unidirectional CDW that emerges below 150 K and shows energy-dependent contrast reversal, hallmarks of strong electronic modulation. These findings open new avenues for understanding correlated phenomena in 2D magnets and designing quantum materials with intertwined electronic orders .
《Physical Chemistry Chemical Physics》27 (2025) 9336-9349
Decomposition of Methanol Activated by Surface Under-coordinated Pd on Layered PdTe2
We discovered that under-coordinated Pd atoms at Te vacancies on PdTe2 surfaces—created by controlled Ar⁺ bombardment—serve as active and tunable catalytic sites for methanol decomposition. These Pd sites enable both C–H and C–O bond activation at low temperatures with minimal carbon residue, offering a rare combination of high activity and strong resistance to carbon poisoning.
《Journal of Material Chemistry A》13 (2025) 13186-13194
Specific Cu2O surfaces for electrocatalytic oxygen reduction reaction
We explored how different crystal facets of Cu2O—specifically the {100}, {111}, and {110} surfaces—affect its electrocatalytic performance toward the oxygen reduction reaction (ORR). Among them, the {110} facet stood out by delivering the best activity, thanks to its optimal oxygen binding energy and lowest overpotential, as confirmed by both electrochemical tests and DFT simulations.
《ACS Applied Electronic Materials》7 (2025) 360-368
Surface Functionalization of Cu2O Polyhedra with Different Halide- Substituted Phenylacetylenes for Photocatalytic Activity Comparison
We set out to see what would happen if we dressed up Cu2O crystals with different halogen-substituted phenylacetylene molecules—and the results were exciting. Depending on which halogen we used (Cl, Br, or F), the surface reactivity changed noticeably. By tweaking these surface groups, we were able to fine-tune the charge behavior and improve the photocatalytic performance under light. It’s a simple molecular strategy with powerful implications for clean energy and selective chemical transformations.
《Journal of Physical Chemical Letters 》15 (2025) 11620-11628
Manipulating the H2O2 Reactivity on Pristine Anatase TiO2 with Various Surface Features and Implications in Oxidation Reactions
A new study shows that fluorine-modified TiO2 surfaces boost hydrogen peroxide (H2O2) reactivity by altering its electronic structure through hydrogen bonding. The F-(001) facet nearly doubles the oxidation activity compared to unmodified surfaces, offering new strategies for catalyst design.
《ACS Catalysis》14 (2024) 16861-16871
Unveiling the Pivotal Role of Ce Coordination Structures and Their Surface Arrangements in Governing 2-Cyanopyridine Hydrolysis for Direct Dimethyl Carbonate Synthesis from CO2 and Methanol
We uncovered that the (111) facet of CeO2 plays a uniquely effective role in activating 2-cyanopyridine, driving its hydrolysis and significantly boosting dimethyl carbonate production from CO2 and methanol. By resolving how atomic coordination and surface geometry govern this reactivity, we highlighted the critical importance of facet engineering in oxide catalysis.
《Journal of Material Chemistry A》12 (2024) 5429–5438
Photocatalytic activity enhancement with 4-trifluoromethylphenylacetylene-functionalized Cu2O cubes and rhombic dodecahedra from band structure modulation and use in boronic acid hydroxylation
By decorating Cu2O crystals with 4-trifluoromethylphenylacetylene, the team managed to turn otherwise inert cubic surfaces into active photocatalysts—especially boosting hydroxylation reactions of arylboronic acids. The trick lies in molecule-induced electronic states that form within the band gap, enabling efficient charge transfer and radical generation, but only on certain crystal facets.
《Nature Communications》15 (2024) 653
Investigating the role of undercoordinated Pt sites at the surface of layered PtTe2 for methanol decomposition
By creating tellurium vacancies on PtTe2 with gentle Ar+ bombardment, the team unlocked hidden catalytic power—undercoordinated Pt atoms turned out to be surprisingly effective at breaking down methanol, with over 90% conversion. What’s more, they showed that the catalytic behavior could be tuned just by adjusting the surface structure, thanks to the unique geometry and electronic character of these Pt sites.
《ACS Applied Materials & Interfaces》5 (2023) 16153–16161
Toward Perfect Surfaces of Transition Metal Dichalcogenides with Ion Bombardment and Annealing Treatment
This study demonstrates a counterintuitive yet effective post-synthesis method—argon ion bombardment followed by annealing—that significantly reduces tellurium vacancies on the surfaces of layered PtTe2 and PdTe2. The combined STM, RHEED, PES, and DFT analyses reveal that this IBA treatment yields nearly defect-free surfaces, outperforming conventional direct annealing approaches and offering a practical pathway for perfecting TMD surfaces.
《Advanced Science》10 (2023) 2207109
Atomic Scaled Depth Correlation to the Oxygen Reduction Reaction Performance of Single Atom Ni Alloy to the NiO2 Supported Pd Nanocrystal
This study systematically investigates how interfacial single-atom Ni doping in NiO2-supported Pd nanocrystals affects the oxygen reduction reaction (ORR) performance, revealing that subsurface Ni atoms act as electron-regulating hubs that optimize both adsorption and reaction kinetics. Through detailed DFT simulations, the authors establish a structure–adsorption energy–activation barrier correlation, identifying the subsurface Ni doping configuration as the most efficient and cost-effective design for Pt-free ORR catalysts.
《Physical Chemistry Chemical Physics》
23 (2021) 18012–18025
Tri-atomic Pt clusters induce effective pathways in a Cocore–Pdshell nanocatalyst surface for a high-performance oxygen reduction reaction
This work presents a density functional theory (DFT) study showing that small Pt clusters (especially tri-atomic Pt3) embedded in a Co@Pd core–shell nanocatalyst surface can dramatically enhance the oxygen reduction reaction (ORR) performance. The work finds that subnanometer Pt clusters induce synergistic charge transfer and strain effects, leading to optimized oxygen adsorption energies, improved kinetics (lower energy barriers for O2 dissociation and O* hydrogenation), and maximum Pt atom utilization. Among various configurations, Pt3 clusters provide the best balance, outperforming even benchmark Pt(111) while minimizing Pt content.
《Journal of Materials Chemistry A》9 (2021) 12019-12028
Interfacial Atomic Ni Tetragon Intercalation in a NiO2-to-Pd hetero-structure triggers superior HER activity to the Pt Catalyst
This study introduces a novel Pt-free catalyst system, NiO2–Ni4–Pd, where four Ni atoms intercalated at the NiO2/Pd interface significantly enhance hydrogen evolution reaction (HER) activity by optimizing the adsorption energy and charge distribution. First-principles calculations reveal that this specific atomic configuration outperforms pure Pd and even approaches the HER performance of benchmark Pt, owing to a synergistic strain and ligand effect at the metal–metal oxide interface.
《Science》371 (2021) 76-78
Achieving large uniform tensile elasticity in microfabricated diamond
This study demonstrates that microfabricated single-crystalline diamond structures can withstand ultralarge, uniform, and reversible tensile strains—up to 9.7%—along key crystallographic directions ([100], [101], [111]) at room temperature. These elastic strains significantly reduce the diamond's electronic bandgap (by up to ~2 eV), as shown by DFT simulations and EELS measurements, highlighting the potential of deep elastic strain engineering in diamond for advanced applications in electronics, photonics, and quantum technologies.
Page updated
Google Sites
Report abuse