Research Topics

• Catalysis for Energy and Chemical Conversion

Heterogeneous catalysis plays a major role on the efficiency usage and storage of energy. We focus on chemical molecules conversion on metal and metal oxide, via understanding the active sites nature and catalytic mechanisms of certain types of chemical reactions at fundamental level. The selectivity problem can also be solved via the inhibition of the undesirable side reactions through data-driven surface engineering.

• Rational Design of NanoCatalysts

We are committed to accelerate rational design of highly efficient yet stable nanocatalysts. Geometric, electronic, and quantum size effects are often entangled on such systems, advanced theoretical and computational approaches are developed to unveil such complexities. Working with experimental collaborators, the theory-driven design is devised to speed up findings of novel nanocatalysts with remarkable performance.

• Dynamics and Kinetics of Catalysts under Operating Conditions

Under realistic reaction conditions, the morphology, crystal phase, composition and particle size of a catalyst might undergo drastic changes. The development of multi-scale modeling approach is necessary to identify such dynamic behaviors. We develop new theory and techniques to control such dynamic behaviors and make the regeneration of catalytic active sites feasible.

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Ongoing Projects

1. Metal-oxide interaction descriptor based on first-principles neural network potential function，PI S. L. Hu
   基于第一性原理神经网络势函数的金属与氧化物相互作用描述符,
   Special funding from China Postdoctoral Fund, Jan2022-Dec2023
2. Big data-driven carbon resource catalysis foundation，PI W. X. Li
   基于大数据驱动的碳资源催化作用基础,
   Chinese Academy of Sciences K. C. Wong Education Talent Plan Lu Jiaxi International Team, GJTD-2020-15, Jan2021-Dec2023
3. Rational computational design of OX-ZEO catalyst for syngas conversion，PI J. X. Liu
   氧化物-分子筛催化剂合成气转化的理性设计,
   USTC Research Funds of the Double First-Class Initiative, YD2060002012, Jan2021-Dec2022
4. Theoretical and computational catalysis，PI J. X. Liu
   理论与计算催化,
   The start-up funds of University of Science and Technology of China, KY2060000171, Sep2020-Aug2023
5. Theoretical investigation of the reaction mechanism of syngas conversion on OX-ZEO composite catalysts，PI W. X. Li
   合成气转化OX-ZEO反应机理的理论计算,
   National Natural Science Foundation of China, 91945302, Jan2020 - Dec2022
6. Structure and size effects of ceria supported Pt particles using first-principles neural network potential,PI S. L. Hu
   基于第一性原理神经网络势函数的CeO2负载铂纳米粒子结构和尺寸效应研究,
   National Natural Science Foundation of China, Jan2020 - Dec2022
7. Machine-learning-driven precise design of Metal-Organic Frameworks for CO2 capture, PI W. X. Li
   机器学习驱动面向二氧化碳捕获分离的金属-有机骨架分子筛精准设计,
   Dalian National Laboratory for Clean Energy, DNL201920, Oct2019 - Sept2021
8. Control crystalline phase and stability of nanocatalysts, PI W. X. Li
   纳米催化材料的晶相和稳定性调控,
   Key Project of Frontier Science of CAS, QYZDJ-SSW-SLH054, Jan2018 - Dec2022
9. Theoretical design and database construction for nanocatalysts, PI W. X. Li
   纳米催化材料理论设计和数据库建设,
   National Key R&D Program of China, 2018YFA0208603, July2018 - June2021
10. Fundalmentals for direct conversion of coal-derived syngas, PI W. X. Li
    煤经合成气直接高效转化的科学基础,
    National Key R&D Program of China, 2017YFB0602205, July2017 - June2021

Collaboration

• Prof. Junling Lu in University of Science and Technology of China
• Prof. Weixin Huang in University of Science and Technology of China
• Prof. Jie Zeng in University of Science and Technology of China
• Prof. Xinhe Bao in University of Science and Technology of China
• Prof. Qiang Fu in Dalian Institute of Chemical Physics
• Prof. Xiulian Pan in Dalian Institute of Chemical Physics
• Prof. Fan Yang in ShanghaiTech University
• Prof. Ding Ma in Peking University
• Prof. Runhai Ouyang in Shanghai University

Funding Agency