Xiaojun Wu
xjwu@ustc.edu.cn
Education
2000-2005 Ph.D. in Physical Chemistry, University of Science and Technology of Chian
1996-2000 Bachelor's Degree in Physical Chemistry, University of Science and Technology of China
Experience
2021-Present Researcher, Hefei National Laboratory
2010-Present Professor, University of Science and Technology of China
Overview of Academic Research
Prof. Wu’s research interest is the systematic study on the simulation, theoretical characterization, and design of low-dimensional functional materials. The work has focused on understanding the coupling of quantum states—such as charge, spin, and lattice—and their response to external fields within these materials. The ultimate aim has been to address key challenges in tuning and designing quantum functional materials.
Major achievements include:
Design Methodology: Developed material design method based on chemical bond theory and topology, successfully predicting novel structures and properties of 2D materials, with some predictions confirmed experimentally.
Quantum State Research: Investigated the coupling, regulation, and response of quantum states like electrons, spins, and orbitals in materials, clarified new mechanisms for physical phenomena such as spin-polarized electric field modulation and antiferromagnetic spin splitting.
Nano-Architecture Development: Introduced the concept of nano-architecture and designed new photoelectric and photocatalytic materials by focusing on interface design and band structure regulation.
These research findings have been published in prestigious journals such as Nature, Nature Physics, PNAS, and JACS.
Research Directions/Fields:
Property Analysis and Quantum State Regulation of Low-Dimensional Materials
Low-Dimensional Materials Database and Intelligent Design
Surface/Interface Physicochemical Processes and Spectroscopy Simulation
Major Honors and Awards
2023 Anhui Graduate Teaching Achievement First Prize
2018 Ministry of Education Changjiang Scholars Young Scholars Program
2017 Chinese Chemical Society Tang Aoqing Theoretical Chemistry Young Award
Representative Publications
1. Shi, X. et al. Metal-supported frontier orbital interactions in single-atom catalysis. Nature 640, 669–675 (2025).
2. Che, Y. et al. Bilayer metal-organic framework altermangets with electrically tunable spin-split valleys. Journal of the American Chemical Society 147, 14806-14814 (2025).
3. Liu, Y. et al. Room-temperature long-range ferromagnetic order in a confined molecular monolayer. Nature Physics 20, 281-286 (2024).
4. Lv, H. et al. Selective binding and periodic arraignment of magic boron clusters on monolayer borophene. PNAS 120, e2215131120 (2023).