Lei Ming
Professor
College of Chemistry
Email:leim@mail.buct.edu.cn
Office:Huaxian Building 326
Lab:Huaxian Building 326
Phones: 010-64436598
Research Interests
Computational Catalysis, Theoretical and Computational Chemistry.
By means of theoretical and computational chemistry, we investigated reaction mechanisms of small molecule activation, C-H bond activation and asymmetric reaction catalyzed by organometallic complexes systematically, including the activation of dihydrogen, nitrogen, carbon dioxide and olefins et al. Some fundamental reactions such as substitution, migration and insertion, hydrogen transfer, oxidative addition/reductive elimination, metathesis and nucleophilic addition were discussed. The mechanisms of organometallic catalytic reactions were summarized to unveil the nature of reaction activity and selectivities. The factors like solvent effect on organometallic catalysis were considered. Meanwhile, the three-dimensional quantitative structure performance relationship (3D-QSPR) model was established, which could promote the design and discovery of new skeleton transition metal catalyst with high activity and enantioselectivity based on the reaction mechanism (this is supported by NSFC grant Nos: 21672018, 2161101308, 21373023, 21072018).
The first-principles theory and DFT method are used to study the heterogeneous catalysis on surfaces. Here we focus on reaction mechanisms of catalysis on surfaces involving metal oxides related to small molecules activation in sustainable energy field, to unveil the nature of heterogeneous catalysis and build relationship between structures of surfaces and their catalytic activities (this is supported by NSFC grant No: 22073005).
The three-dimensional structure and dynamics are closely related with the function of biomolecules. By means of QM/MM, molecular dynamic simulation, docking and 3D-QSAR methods, the relationship between the dynamics and the function of the molecule and biocatalysis mechanism at atomic level were investigated, which be very useful to design new drugs on biomolecular targets. Quantum mechanics with molecular mechanics (QM/MM) method is used to investigate biomolecular catalytic mechanisms (this is supported by NSFC grant No: 20703003).
We are trying to develop a platform (J project) to promote the catalyst design integrating multi-scale methods including MM, QM and machine learning etc.. J Project aims on the development of a GUI software to construct molecules, display the model, investigate reaction mechanism, perform data mining, build QSAR relationship. This will be used to develop new catalysts based on reaction mechanisms. In addition, some education functions will also be developed such as point group conception.
Biography
Education &work experience
B.S. Hunan Normal University (1990.9-1994.6)
M.S. Beijing Normal University (1994.9-1997.6)
Ph.D. Beijing University of Chemical Technology (1997.9-2000.6)
Postdoctoral Fellow, Clark University (2002.1-2005.1)
Lecturer, Beijing University of Chemical Technology (2000.7-2005.10)
Associate Professor, Beijing University of Chemical Technology (2005.11-2014.12)
Professor, Beijing University of Chemical Technology (2015.1-present)
Awards &hornours
Third-class Natural Science Award in Hebei Province (2023)
Distinguished Young Teacher Award in BUCT (2014)
Second-class Beijing High Education Teaching Award (2008)
Beijing Outstanding Youth Scientist (Winner of Beijing Nova Fund, 2008)
Outstanding Young Teacher Award in BUCT (2008)
BUCT-BASF Outstanding Ph.D Student Award (2000)
Projects &Funding
Fund sponsored by SINOPEC Beijing Research Institute of Chemical Industry (Grant No. H2022409), ￥200000，2022.1-2023.12
National Natural Science Foundation of China (Grant No. 22073005), General Program, ￥630000，2020.1-2024.12
Fund sponsored by SINOPEC Beijing Research Institute of Chemical Industry (Grant No. H2021285), ￥65000，2021.1-2022.12
National Natural Science Foundation of China (Grant No. 21672018), General Program, ￥650000，2017.1-2020.12
National Natural Science Foundation of China (Grant No. 2161101308), The Joint Research Fund of National Natural Science Foundation of China and Royal Society of UK, ￥100000，2017.1-2019.3
Beijing Municipal Natural Science Foundation, General Program（Grant No. 2232015）, ￥180000, 2016.1-2018.12
National Natural Science Foundation of China (Grant No. 21373023), General Program, ￥800000，2014.1-2017.12
National Natural Science Foundation of China (Grant No. 21072018), General Program, ￥340000，2011.1-2013.12
National Natural Science Foundation of China (Grant No. 20703003), Young Scholars Program, ￥190000，2008.1-2010.12
Scientific Research Foundation for the Returned Overseas Chinese Scholars (Grant No. LX2006-03), ￥30000，2006.12-2008.12
Fund sponsored by NHWa Corp. (Grant No. H2006150),￥150000，2006.12-2008.12
Publications
1. Ming Lei*, Wenchao Zhang, Yue Chen, Yanhui Tang, Preference of H2 as Hydrogen Source in Hydrogenation of Ketone Catalyzed by Late Transition Metal Complexes, Organometallics, 2010, 29, 543.
2. Ming Lei*, Yuhui Pan, Xuelu Ma, The Nature of Hydrogen Production from Aqueous-phase Methanol Dehydrogenation with Ruthenium Pincer Complexes under Mild Conditions, Eur. J. Inorg. Chem.,2015, 5, 794.
3. Longfei Li, Ming Lei*, Yaoming Xie, Henry F. Schaefer III*, Bo Chen, Roald Hoffmann*, Stabilizing a different cyclooctatetraene stereoisomer, Proc. Natl. Acad. Sci. USA, 2017, 114, 9803.
4. Longfei Li, Ming Lei*, Li Liu*, Yaoming Xie, Henry F. Schaefer III*, Metal-Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst, Inorg. Chem., 2018, 57, 8778.
5. Wei Zhang, Min Pu, Ming Lei*, Theoretical Studies on Stability and Reactivity of Metals Doped CeO2(100) surface: Towards H2 Dissociation and Oxygen Vacancy Formation, Langmuir, 2020, 36, 5891.
6. Yaqi Zhao, Lin Zhang, Yanhui Tang, Min Pu*, Ming Lei*, Theoretical Study on Asymmetric Ketone Hydrogenation Catalyzed by Mn Complexes: From the Catalytic Mechanism to the Catalyst Design, Phys. Chem. Chem. Phys., 2022, 24, 13365.
7. Meng Li, Ruixue Zhang, Qiushan Gao, Huanfeng Jiang, Ming Lei*, Wanqing Wu*, Divergent Synthesis of Fused Tetracyclic Heterocycles from Diarylalkynes Enabled by the Selective Insertion of Isocyanide, Angew. Chem. Int. Ed., 2022, 61, e202208203.
8. Zhewei Li, Huili Zhang*, Tianwei Tan*, Ming Lei*, The Mechanism of Direct Reductive Amination of Aldehyde and Amine with Formic Acid Catalyzed by Boron Trifluoride Complexes: Insights from a DFT Study, Catal. Sci. Tech., 2022, 12, 5679.
9. Haohao Wang, Fuxing Shi, Min Pu, Ming Lei*, Theoretical Study on Nitrobenzene Hydrogenation by N-Doped Carbon-Supported Late Transition Metal Single-Atom Catalysts, ACS Catal., 2022, 12, 11518.
10. Yangqiu Liu, Hexiang Qi, Ming Lei*, Improved Elastic Image Pair Method for Finding Transition States, J. Chem. Theory Comput., 2023, 19, 2410.
Links：www.minglab.cn