The Gao Group

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Welcome to the Gao Min Theoretical and Computational Catalysis group at ICReDD, Hokkaido University!

We are interested in revealing catalytic reactions using quantum chemical calculations. Catalysts play an important role to achieve seemingly impossible reactions by accelerating the reaction rate or changing the reaction pathway. In theoretical chemistry, we can understand catalysis at the atomic level based on systematic calculations of reaction pathways. The catalytic activity is discussed based on barriers along reaction pathways. Based on the theoretical prediction, we design catalysts to achieve chemical reactions that did not proceed and new materials that have never been created before. We will promote research on new theoretical chemistry by developing the theoretical chemical approach necessary for new reaction design by combining informatics and experiments.

News

2022.08.01 Our group is established in Sapporo!

2022.08.02 Our group homepage is opened.

2022.08.04 Poster presentation at the site visit of WPI-ICReDD.

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Institute for Chemical Reaction Design and Discovery (ICReDD), Hokkaido University
Kita 21 Nishi 10, Kita-ku, Sapporo, Hokkaido, 001-0021, Japan

About Min Gao

Min Gao was born in China in 1986. She got a master’s degree in science at Tianjin University, China. She came to Hokkaido University (Japan) to study theoretical calculations and investigated solid-state catalysts in the lab of Prof. Tetsuya Taketsugu. She got her Ph.D. Degree in Science in 2012 and became a postdoc at Hokkaido University and started  research related to metal cluster catalysts under the supervision of Prof. Satoshi Maeda. In 2018, she joined the Institute for Catalysis (Hokkaido University) as an assistant professor in the lab of Prof. Jun-ya Hasegawa and started to do collaborative work related to heterogenous catalysts with experimental groups.

Min Gao was working on mechanistic understandings of chemical reactions and heterogeneous catalysis based on systematic structural calculations. Past work focused on (a) investigations of the catalytic activity of metal clusters based on systematic structural exploration, and (b) theoretical prediction of activities of surface catalysts based on systematic calculations of active sites. She received the 3rd Young Researcher Award from the Japan Society of Theoretical Chemistry in 2022. Currently, she is especially focusing on reaction mechanism understanding using quantum chemical calculations and information science to design new catalysts based on collaboration with experimental groups.

For details, please see my CV.

Contact: gaomin@icredd.hokudai.ac.jp

Members

Postdoctoral Researchers

・Currently recruiting. Please contact Prof. Gao for details.

・Theoretical/experimental researchers who have an interest in investigating the reaction mechanisms of organic and organometallic catalysis are welcome. The research in our lab is mainly based on quantum chemical calculations using both automated reaction path search (GRRM program) and density functional theory (Gaussian, Siesta, VASP program).

Graduate Students

・Currently recruiting. Please contact Prof. Gao for details.

・Theoretical/experimental researchers who have an interest in investigating the reaction mechanisms of organic and organometallic catalysis are welcome. The research in our lab is mainly based on quantum chemical calculations using both automated reaction path search (GRRM program) and density functional theory (Gaussian, Siesta, VASP program).

Publications

Previous works

  1. Wang, B.; Ito, M.; Gao, M.; Nogochi, H.; Uosaki K.*; Taketsugu T.*; “Identifying substrate-dependent chemical bonding nature at molecule/metal interfaces using vibrational sum frequency generation spectroscopy and theoretical calculations” J. Phys. Chem. C 2022, In press
  2. Kuboon, S.; Deng, J.; Gao, M.; Faungnawakij, K.; Hasegawa, J.; Zhang , X.; Shi, L.; Zhang, D.; “Unraveling the promotional effects of NiCo catalysts over defective boron nitride nanosheets in dry reforming of methane”. Catal. Today, 2022, in press.
  3. Nakakuki, Y.; Hirose T.*; Sotome, H.; Gao, M.; Shimizu, D.; Li, R.; Hasegawa, J.; Miyasaka, H.; Matsuda, K.; “Doubly linked chiral phenanthrene oligomers for homogeneously π-extended helicenes with large effective conjugation length”. Nat. Commun. 2022, 13, 1475 (10 pages)
  4. Ueda, Y.; Masuda, Y.; Iwai, T.; Imaeda, K.; Takeuchi, H.; Ueno, K.i; Gao, M.; Hasegawa, J.*; M. Sawamura, M.* “Photoinduced Copper-atalyzed Asymmetric Acylation of Allylic Phosphates with Acylsilanes” J. Am. Chem. Soc. 2022, 144, 5, 2218-2224
  5. Gao, M.*; Wang, B.; Tsuneda, T.; Lyalin, A.; Taketsugu, T.* “Catalytic functionalization of hexagonal boron nitride for oxidation and epoxidation reactions by molecular oxygen” J. Phys. Chem. C, 2021, 125, 19219-19228.
  6. Dostagir, N.; Rattanawan, R.; Gao, M.; Hasegawa, J.;. Asakura, K ; Fukuoka, A.*; Shrotri, A.*; “Selective Hydrogenation of CO2over Interfacial Sites Co Single Atoms in ZrO2 having inherent oxygen vacancies” ACS Catal. 2021, 11, 9450-9461.
  7. Ding, S.*; Huelsey, M.; An, H.; He, Q.; Asakura, H.*; Gao, M.*; Hasegawa, J.; Tanaka, T.; Yan, N.* “Ionic Liquid-stabilized Single-atom Rh Catalyst against Leaching” CCS Chem. 2021, 3, 1814-1822.
  8. Gao, M.*; Nakahara, M.; Lyalin, A.; Taketsugu, T.* Catalytic Activity of Gold Clusters Supported on h-BN/Au(111) Surface for Hydrogen Evolution Reaction J. Phys. Chem. C, 2021, 125, 1334-1344.
  9. Nishikawa, Y.; Ohtsuka, Y.; Ogihara, H.; Rattanawan, R.; Gao, M.; Nakayama, A.; Hasegawa, J.; Yamanaka, I.*; “Catalytic Mechanism of Liquid-Metal Indium for Direct Dehydrogenative Conversion of Methane to Higher Hydrocarbons” ACS Omega, 2020, 5, 28158-28167.
  10. Yasuda, S.; Osuga, R.; Kunitake, Y.; Kato, K.; Fukuoka, A.; Kobayashi, H.; Gao, M.; Hasegawa, J.; Manabe, R.; Shima, H.; Tsutsuminai, S.; Yokoi, T. * “Zeolite-supported ultra-small nickel as catalyst for selective oxidation of methane to syngas” CommChem., 2020, 3, 129
  11. Qu W.; Wang, P.; Gao, M.; Hasegawa, J.; Shen, Z.; Wang, Q.; Li, R.; Zhang, D.* “Delocalization Effect Promoted the Indoor Air Purification via Unlocking Directly Ring-open Pathway of Toluene” Environ. Sci. Technol., 2020, 54, 9693-9701.
  12. Wang, B.; Gao, M.; Uosaki, K.; Taketsugu, T.* “Quantum chemical study of substituent effects on CN bond in aryl isocyanide molecules adsorbed on the Pt surface” Phys. Chem. Chem. Phys., 2020, 22, 12200-12208.
  13. Li, J.; Gao, M.;, Tong, S.; Luo, C.; Zhu, H.; Taketsugu, T.; Uosaki, K.; Wu, M.; “Effect of O2 adsorption on the termination of Li-O2 batteries discharge” Electrochim. Acta, 2020, 340, 135977.
  14. Qi, Q.; Deng, Y.; Gu, S.; Gao, M. *; Hasegawa, J.; Zhou, G.; Lv, X.; Lv, W.*; Yang, Q-H.; “l-Cysteine-Modified Acacia Gum as a Multifunctional Binder for Lithium-Sulfur Batteries” ACS Appl. Mater. Interfaces, 2019, 11, 47965-47962
  15. Ding, S.; Guo, Y.; Hulsey, M-J.; Zhang, B.; Asakura, H.; Liu, L.; Han, Y.; Gao, M.*; Hasegawa, J.; Qiao, B.; Zhang, T.; Yan, N.* “Electrostatic Stabilization of Single-Atom Catalysts Using Ionic Liquids” Chem, 2019, 5, 3207-3219.
  16. De Chavez, D. P.; Gao, M.; Kobayashi, H.; Fukuoka, A.; Hasegawa, J.* “Adsorption Mediated Tandem Acid Catalyzed Cellulose Hydrolysis by Ortho-substituted Benzoic Acids” Mol. Catal., 2019, 475, 110459.
  17. Han, L.; Gao, M.; Hasegawa, J.; Li, S.; Shen, Y.; Li, H.; Shi, L.; Zhang, D.* “SO2-tolerant Selective Catalytic Reduction of NOxover Meso-TiO2@Fe2O3@Al2O3 Metal-based Monolith Catalysts” Environ. Sci. Technol., 2019, 53, 6462-6473.
  18. Li, X.*; Gao, M.; Hiroyoshi, N.; Tabelin, C. B.; Taketsugu, T.; Ito, M.; “Suppression of Pyrite Oxidation by Ferric-catecholate Complexes: An Electrochemical Study” Minerals Engineering, 2019, 138, 226-237.
  19. 17. Han, L.; Cai, S.; Gao, M.; Hasegawa, J.; Wang, P.; Zhang, J.; Shi, L.; Zhang, D.* “Selective Catalytic Reduction of NOx with NH3 by Using Novel Catalysts: State of the Art and Future Prospects” Chem. Rev., 2019. 119, 10916-10976.
  20. Han, L.; Gao, M.; Feng, C.; Shi, L.; Zhang, D.* “Fe2O3-CeO2@Al2O3 Nanoarrays on Al-Mesh as SO2-Tolerant Monolith Catalysts for NOx Reduction by NH3” Environ. Sci. Technol., 2019, 53, 5946-5956.
  21. Debnath, S.; Song, X.; Fagiani, M.; Weichman, M.; Gao, M.; Maeda, S.; Taketsugu, T.; Schollkopf, W.; Lyalin, A.*; Neumark, D.; Asmis, K.* “CO2 Adsorption on Ti3O6-: A Novel Carbonate Binding Motif” J. Phys. Chem. C, 2019, 123, 8439-8446.
  22. Iwasa, T.*; Sato, T.; Takagi, M.; Gao, M.; Lyalin, A.; Kobayashi, M.; Shimizu, K.; Maeda, S.; Taketsugu, T.* “A Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13” J. Phys. Chem. A, 2019, 123, 210-217.
  23. Cao, Y.; Maitarad, P.; Gao, M. *; Taketsugu, T.; Li, H.; Yan, T.; Shi, L.; Zhang, D.* “Defect-induced efficient dry reforming of methane over two-dimensional Ni/h-boron nitride nanosheet catalysts” Appl. Catal. B-environ, 2018, 238,51-60.
  24. Song, X.; Fagiani, M. R.; Debnath, S.; Gao, M.; Maeda, S.; Taketsugu, T.; Gewinner, S.; Schollkopf, W.; Asmis, K. R.*; Lyalin, A.* “Excess Charge Driven Dissociative Hydrogen Adsorption on Ti2O4– ” Phys. Chem. Chem. Phys., 2017, 19, 23154-23161.
  25. Gao, M.; Horita, D.; Ono, Y.; Lyalin A. *; Maeda, S.*; Taketsugu, T.* “Isomerization in Gold Clusters upon O2 Adsorption” J. Phys. Chem. C, 2017, 121, 2661-2668.
  26. Lyalin, A.*; Gao, M.; Taketsugu, T.* “When inert becomes active: fascinating route for catalyst design” Chem. Rec., 2016, 16, 2324-2337.
  27. Gao, M.; Adachi, M.; Lyalin A. *; Taketsugu, T.* “Long Range Functionalization of h-BN Monolayer by Carbon Doping” J. Phys. Chem. C, 2016, 120, 159993-16001.
  28. Gao, M.; Lyalin A. *; Takagi, M.; Maeda, S.*; Taketsugu, T.* “Reactivity of Gold Clusters in the Regime of Structural Fluxionality” J. Phys. Chem. C 2015, 119, 11120-11130.
  29. Gao, M.; Lyalin A. *; Maeda, S.*; Taketsugu, T.* “Application of automated reaction path search methods to a systematic search of single-bond activation pathways catalyzed by small metal clusters: A case study on H-H activation by gold” J. Chem. Theo. Comp., 2014, 10, 1623-1630.
  30. Gao, M.; Lyalin A. *; Taketsugu, T.* “CO oxidation on h-BN supported Au atom” J. Chem. Phys., 2013, 138, 034701.
  31. Gao, M.; Lyalin A. *; Taketsugu, T.* “Oxygen Activation and Dissociation on h-BN Supported Au Atoms” Int. J. Quantum Chem., 2013, 113, 443-452.
  32. Gao, M.; Lyalin A. *; Taketsugu, T.* “The h-BN surface effect on CO oxidation reaction catalyzed by supported gold atom” J. Phys. Conference Series., 2013, 438, 012003.
  33. Gao, M.; Lyalin A. *; Taketsugu, T.* “Catalytic Activity of Au and Au2 on h-BN Surface: Adsorption and Activation of O2” J. Phys. Chem. C, 2012, 116, 9054-9062.
  34. Liu, B. W.; Gao, M.; Dang, L.; Zhao, H. T.*; Lin, Z. Y.*; Marder, T. B.* “DFT studies on the mechanisms for the diboration of acyclic α,β-unstaturated carbonyl compounds catalyzed by platinum complex” Organometallics, 2012, 31, 3410-3425.
  35. Gao, M.; Lyalin A. *; Taketsugu, T.* “Role of the support effects on the catalytic activity of gold clusters: A density functional theory study” Catalysts, 2011, 1, 18-39.

Opportunities

Postdoctoral Researchers

・Currently recruiting. Please contact Prof. Gao for details.

・Theoretical/experimental researchers who have an interest in investigating the reaction mechanisms of organic and organometallic catalysis are welcome. The research in our lab is mainly based on quantum chemical calculations using both automated reaction path search (GRRM program) and density functional theory (Gaussian, Siesta, VASP program).

Graduate Students

・Currently recruiting. Please contact Prof. Gao for details.

・Theoretical/experimental researchers who have an interest in investigating the reaction mechanisms of organic and organometallic catalysis are welcome. The research in our lab is mainly based on quantum chemical calculations using both automated reaction path search (GRRM program) and density functional theory (Gaussian, Siesta, VASP program).