Kanami Sugiyama

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Molecular Engineering

Keywords:
Theoretical chemistry, Heterogeneous catalysis, Data science

Email:
ksugiyama at moleng.kyoto-u.ac.jp

Homepage:
https://researchmap.jp/k_sugiyama

My research topic is to analyze the mechanism of heterogeneous catalysis using quantum chemical calculations. Heterogeneous catalysts are very important and widely used in industry. However, the mechanism is very complicated because both various elementary steps on the surface and structural changes of catalysts should be considered. Therefore, we have developed the automatic reaction path search method to search reaction paths of heterogeneous catalysis. For example, the result of a reaction on metal surface is shown in Figure 1. Many structures and connecting paths were automatically found from one initial structure. Furthermore, the most favorable reaction route and influence of side reactions were analyzed by kinetic analysis. Now we work for the catalytic reaction of porous materials with considering structural changes of catalysis. In addition, I have experienced in analyzing and designing heterogeneous catalysts by using data science methods such as deep learning.

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Figure 1. the result of methanol decomposition reaction on Pt(111) surface. Many structures (●) and connecting paths (-) were obtained automatically and systematically. Then the most kinetically favorable decomposition route was extracted from the network.