Xin Xu

xxchem@fudan.edu.cn

Education

1985-1991 Ph.D. in Theoretical Chemistry, Xiamen University

1981-1985 Bachelor's Degree in Chemistry, Xiamen University

Experience

2022-Present, Senior Researcher, Hefei National Laboratory

2010-Present, Professor, Fudan University

1995-2010 Professor, Xiamen University

1993-1995 Associate Professor, Xiamen University   

Overview of Academic Research

Prof. Xin Xu has been dedicated to the development of high-level density functionals. Starting from fundamental physical principles, he has proposed a series of innovative theories, methods, concepts, and insights. By closely integrating theoretical and experimental approaches, he has achieved major breakthroughs in areas such as rational catalyst design and the elucidation of self-assembly mechanisms.

His major achievements include:

* He proposed the XYG3-type of doubly-hybrid functionals (known as xDH), which is considered one of the most accurate functionals. Its unique framework has become an important paradigm for developing high-precision computational methods in quantum chemistry.

* ‌He developed a new microscopic kinetics method called XPK, which involves a hybrid scheme between a diffusion-only KMC explicitly taking place on the lattice, which enables the evaluation of the reaction propensities for elementary events, and a subsequent implicit-lattice KMC that evolves the number of species on the surface. XPK can accurately and efficiently accounts for complex lateral interactions among the adsorbates on the surfaces and large disparities in the time scales of the different processes.

Research Directions:‌

Quantum Chemistry (Density Functional Theory, Linear Scaling, and Spectroscopic Methods)

Surface Chemistry (Catalytic Reaction Mechanisms and Microkinetic Modeling)

Computational Chemistry (Molecular Self-Assembly, Biochemistry, and Nanochemistry)

AI Chemistry (Machine Learning)

Major Honors and Awards

2019 Natural Science Award from the Ministry of Education (First Prize)

2000 The First Youth Teacher Award from the Ministry of Education

1995 Chinese Chemical Society Youth Chemistry Award

Representative Publications

1. Shi, W. et al. Ultrastable supported oxygen evolution electrocatalyst formed by ripening-induced embedding. Science 387‌, 791–796 (2025).

2. A cross-entropy corrected hybrid multiconfiguration pair-density functional theoryfor complex molecular systems, Nat. Commu. 16, 235-1-14 (2025).

3. Chen, Z. et al. Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO2 single-atom catalyst, Nat. Commu. 14, 2512-1-10 (2023).

4. Chen, Z. et al. Accurate descriptions of molecule-surface interactions in electrocatalytic CO2 reduction on the copper surfaces, Nat. Commu. 14, 936-1-9 (2023).

5. Ji, Y. et al. Selective CO-to-acetate electroreduction via intermediate adsorption tuning on ordered Cu–Pd sites. Nat. Catal. 5, 251-258 (2022)

6. Shen, T. et al. ：Structure–Reactivity Relationship for Nano-Catalysts in the Hydrogenation/Dehydrogenation Controlled Reaction Systems. Angew. Chem. Int. Eds. 60, 26342-26346 (2021).

7. Su, N.Q. et al. Doubly hybrid density functionals that correctly describe both density and energy for atoms. Proc. Natl. Acad. Sci. USA. 115, 2287-2291(2018).

8. Duan, S. et al. Identification of Water Hexamer on Cu(111) Surfaces. J. Am. Chem. Soc. 142, 6902-6906 (2020).

9. Zhang, Y. et al. Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics. Proc. Natl. Acad. Sci. USA. 106, 4963-4968 (2009).

10. Xu X. et al. The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. Proc. Natl. Acad. Sci. USA. 101, 2673-2677 (2004).