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Theoretical Catalysis Lab
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A lab that uses theoretical calculations to uncover how catalytic reactions work and applies the findings to molecular design.
AboutAbout the lab
What is the essence of complex catalytic reactions?
The Theoretical Catalysis Lab analyzes the chemical reactions and properties of complex molecules such as catalysts and biomolecules using theoretical calculations.
It aims to clarify the principles behind reactions and to establish guidelines for molecular design to improve catalyst function.
To this end, the lab also develops the necessary computational methods, proposing mathematical models that capture the essence of complex molecular systems and high-accuracy electronic structure theories.
The lab accepts undergraduate students doing graduation research in the Department of Chemistry, School of Science, and graduate students of the Graduate School of Chemical Sciences and Engineering.
Key terms
- Transition metal complex
- A compound in which molecules or ions called ligands are bound around a metal atom such as platinum
- Supported metal catalyst
- A catalyst made by dispersing fine metal particles on the surface of a support that serves as the base
- Electronic state
- How electrons are distributed in a molecule or solid, and what energies they have
NewsLab news
Press release on the results of collaborative research with Tokyo Metropolitan University
A master's student won an Outstanding Poster Award at the 64th Aurora Seminar
Collaborative research with an on-campus research group selected as a Front Cover of Chem. Commun.
A master's student won a Poster Award at the International Symposium of Institute for Catalysis 2025
Assistant Professor Miyazaki won an Outstanding Presentation Award at the 26th Symposium on Theoretical Chemistry
ResearchResearch themes
In catalytic reactions, the distinctive structures and electronic states of irregular solid surfaces, as well as solvents and cocatalysts, can play essential roles. The lab develops theoretical computational methods that clarify the electronic states, molecular structures, and dynamics of such complex systems, aiming to elucidate catalytic principles and establish guidelines for catalyst design.
*Illustrative imageHow transition metal complex catalysts react
The lab analyzes how transition metal complex catalysts work, which arises from metal–ligand interactions, by calculating electronic states and atomic-level structures. For the reduction of amides by platinum complex catalysts, it found a reaction pathway that goes through an unusual intermediate.
*Illustrative imageElectronic structure of metal complexes
The lab uses calculations to clarify how ligands affect the electronic states of metals, and investigates the relationship with the reactivity of the complexes. It showed by calculation that sextuple bonds between metals can form in dinuclear molybdenum and tungsten complexes.
*Illustrative imageHow supported metal catalysts react
For supported metal catalysts used in applications such as exhaust gas purification, the lab analyzes topics such as the reaction mechanism of the complete oxidation of ethylene by platinum catalysts supported on silica, using theoretical calculations.
*Illustrative imageResponse of interfaces to voltage and light
The lab develops methods that combine statistical mechanics and quantum mechanics to calculate how interfaces respond to voltage and light. It aims to elucidate the reaction mechanisms of photocatalysts and electrocatalysts whose reaction sites are solid–liquid interfaces and the like.
MembersFaculty
The members of the Theoretical Catalysis Lab are faculty, master's and undergraduate students, and a secretary.As of 2026
- ProfessorJunya Hasegawa
- Associate ProfessorKenji Iida
- Assistant ProfessorRay Miyazaki
VoicesStudent voices
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “Keramik-Katalysator” Global-Kat Recycling / CC BY-SA 3.0 (cropped)
- How transition metal complex catalysts react: “KartstedtCatalyst” Smokefoot / Public domain (cropped)
- Electronic structure of metal complexes: “MolybdenumMOdiagram” The original uploader was V8rik at English Wikipedia. / CC BY-SA 3.0 (cropped)
- How supported metal catalysts react: “Aufgeschnittener Metall Katalysator für ein Auto” User Stahlkocher on de.wikipedia / CC BY-SA 2.0 (cropped)
- Response of interfaces to voltage and light: “Electric double-layer (Stern's model) NT” Tosaka / CC BY 3.0 (cropped)
- Related lab (Physical Chemistry Lab): “Nanoscale Plasmonic Resonator Structures ( )” National Institute of Standards and Technology / Public domain (cropped)
- Related lab (Quantum Chemistry Lab): “Benzene IBO” Alicesu / CC BY-SA 4.0 (cropped)
- Related lab (Theoretical Chemistry Lab): “Potential Energy Surface for Water” AimNature / CC BY-SA 3.0 (cropped)
- Related lab (Structural Chemistry Lab): “Human Oxy-Hemoglobin Protein” PDB code 2DN1 1.25 a resolution crystal structures of human haemoglobin in the oxy, deoxy and carbonmonoxy forms. Park, S.-Y., Yokoyama, T., Shibayama, N., Shiro, Y., Tame, J.R. (2006) J Mol Biol 360: 690-701 DOI: 10.1016/j.jmb. Image created using JSmol (Javascript) / CC0 (cropped)
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