Structural Evolution
We use multiscale simulations to study how the surface atomic structure and morphology of two-dimensional materials evolve, identifying the principles behind these changes.
Yujin Ji Research Group · Soochow University
Atomic insights.
Materials possibilities.
We simulate and design two-dimensional materials for energy storage and conversion, linking atomic structure to material performance.
FUNSOM, Soochow University · Youyong Li Research Group
EXPLORING MATERIALS, AT THE ATOMIC SCALE.
01 / ABOUT THE GROUP
About the Group
Understanding materials through simulation.
Exploring energy at the atomic scale.
The Yujin Ji Research Group is part of Prof. Youyong Li's group at the Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University. We focus on the theoretical simulation and design of two-dimensional materials for energy storage and conversion. Through multiscale modeling, we investigate how surface atomic structures and morphologies evolve, uncover surface reaction mechanisms, and connect atomic and electronic structure with material performance. Combining these insights with databases of two-dimensional materials, we conduct high-throughput screening, material design, and performance optimization to guide the development of new energy materials.
Two-dimensional Materials Multiscale Modeling Energy Storage & Conversion High-throughput Screening
02 / PRINCIPAL INVESTIGATOR
Principal Investigator
Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University
Yujin Ji
Associate Professor · Yujin Ji
yjji@suda.edu.cnTheoretical simulation and materials design
Outstanding Young Scholar, Soochow UniversityEducation
PhD, Soochow University, China
Joint PhD training, The University of Texas at Austin, USA
Bachelor's degree, Jiangsu University, China
Appointments & Honors
- Appointments
- Dec 2019–present · Associate Professor, FUNSOM, Soochow University
- Research Group
- Youyong Li Research Group
- Honors
- Outstanding Young Scholar, Soochow University
- Research Interests
- Two-dimensional Materials/Energy Storage and Conversion/Theoretical Simulation and Design
03 / RESEARCH DIRECTIONS
Research
Understanding material properties, starting with atomic structure.
Learn moreSurface Reaction Mechanisms
We investigate surface reactions on two-dimensional materials at the atomic and electronic scales, identifying key reaction steps and the factors that control them.
Structure–Property Relationships
We connect the microscopic structure of two-dimensional materials with their macroscopic properties, providing a theoretical basis for improving performance.
High-throughput Materials Screening
We combine databases of two-dimensional materials with high-throughput screening to identify promising systems for energy applications.
Materials Design & Optimization
We use theoretical insights to design and optimize two-dimensional energy materials for storage and conversion applications.
A NOTEBOOK FOR YOUR FIRST CALCULATION
From quantum chemistry to your first VASP calculation.
Explore the principles, input files, parameters, and research tasks of computational chemistry, step by step.
04 / OUR PEOPLE
Our Students
Learning and growing through shared discovery.
Lujie Jin
PhD student · Entered 2024
Research Battery Materials Modeling & Design
1036654816@qq.com ↗
Baiyan Liu
Master's student · Entered 2025
Research Crystal Structure Generation
3302356097@qq.com ↗05 / LIFE IN THE GROUP
Group Life
Moments worth remembering, beyond the research.
Celebrating the Class of 2026!
Dingyanyan Zhou, from the Class of 2026, successfully completed the thesis defense. Students and faculty gathered for a commemorative photo.
Hiking at Wufeng Mountain
Students explored Wufeng Mountain together, following the China-shaped hiking route and enjoying the spring scenery.
Celebrating the Class of 2025!
Our Class of 2025 students successfully completed their thesis defenses. Students and faculty gathered to celebrate.
34th Chinese Chemical Society Congress
The group attended the 34th Chinese Chemical Society Congress, celebrating the acceptance of their research with a photo outside Guangzhou Baiyun International Convention Center.
06 / SELECTED PUBLICATIONS
Publications
Theoretical insights into materials science.
From atomic-scale understanding to materials design and energy conversion.
Selected papers · Updated Research Highlight · 2026
Nature
Water Electrolysis in Acid · Crystal-phase DesignOctahedral-coordinated Co3O4 for water electrolysis in acid
Crystal-phase design produces two-dimensional layered Co3O4 with octahedral coordination, improving activity and stability for oxygen evolution in acid and offering a route toward less reliance on precious metals in water electrolysis.
Nature Materials
A metastable pentagonal 2D material synthesized by symmetry-driven epitaxy
Symmetry-driven epitaxy produces metastable pentagonal two-dimensional PdTe2. Theoretical calculations help characterize its lattice, phonons, and electronic structure.
Nature Nanotechnology
Regioselective epitaxial growth of metallic heterostructures
Combining control of precursor reduction rates with interfacial lattice matching directs the growth of metallic heterostructures, improving their catalytic performance for ethanol oxidation.
Nature Catalysis
High-valence metals improve oxygen evolution reaction performance by modulating 3d metal oxidation cycle energetics
High-valence metals tune the oxidation-cycle energetics of Fe, Co, and Ni, revealing how multimetal catalysts can achieve greater oxygen-evolution activity.
Recent Publications
2025—2026 · SELECTED RECENT WORKNature Communications
Continuous flow photosynthesis of methanol from methane by plasmonic charge accumulation
Plasmonic charge accumulation enables continuous-flow photooxidation of methane to methanol under mild conditions.
Published online Dec 2025 · Assigned to a 2026 volumeNature Communications
Dipole synergy enables fast directional charge transport for solar hydrogen and benzaldehyde coproduction
Synergistic dipoles accelerate directional charge transport for the solar coproduction of hydrogen and benzaldehyde.
Nature Communications
A concurrently optimization of H and OH binding energies in atomically Ni anchored Ru/RuO2 nanosheet driving high CO-tolerant hydrogen oxidation catalysis
Single Ni atoms and the Ru/RuO2 interface tune H and OH adsorption, improving alkaline hydrogen-oxidation activity and CO tolerance.
Advanced Materials
Unlocking Built-In Polarization via Single-Atom Nickel Engineering in Hexagonal Cavities for Efficient Photoreforming of Biomass
Single Ni atoms in hexagonal crystal cavities activate a built-in polarization field, promoting charge separation during the photoreforming of biomass derivatives.
Journal of the American Chemical Society
Phase-Rearrangement-Induced Atomic Replacement toward Customizing Noble-Metal Intermetallics
Crystal-phase rearrangement reduces lattice mismatch, enabling atomic replacement while preserving nanomorphology and expanding the design space of noble-metal intermetallics.
Earlier Selected Work 2017–2019 · 4 papers
Janus structures of transition metal dichalcogenides as the heterojunction photocatalysts for water splitting
Journal of Physical Chemistry C, 2018, 122(5), 3123-3129.
Monolayer group IVA monochalogenides as potential and efficient catalysts for the oxygen reduction from first-principles calculations
Journal of Materials Chemistry A, 2017, 5(4), 1734-1741.
Two-dimensional π-conjugated metal-organic nanosheets as single-atom catalysts for the hydrogen evolution reaction
Nanoscale, 2019, 11, 454-458.
Single atom tungsten doped ultrathin α-Ni(OH)2 for enhanced electrocatalytic water oxidation
Nature Communications, 2019, 10, 2149. Co-first author
07 / GET IN TOUCH
Let's explore
new possibilities in materials.
Discover our research and opportunities to join the group.
- yjji@suda.edu.cn
- Affiliation
- Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University
- Research Group
- Youyong Li Research Group